PubChemLite - 2-[2-[4,6-bis(2-furylmethylamino)-1,3,5-triazin-2-yl]hydrazino]-4-(4-chlorophenyl)-1-methyl-6-oxo-pyrimidine-5-carbonitrile (C25H21ClN10O3)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C(=C(N=C1NNC2=NC(=NC(=N2)NCC3=CC=CO3)NCC4=CC=CO4)C5=CC=C(C=C5)Cl)C#N

InChI

InChI=1S/C25H21ClN10O3/c1-36-21(37)19(12-27)20(15-6-8-16(26)9-7-15)30-25(36)35-34-24-32-22(28-13-17-4-2-10-38-17)31-23(33-24)29-14-18-5-3-11-39-18/h2-11H,13-14H2,1H3,(H,30,35)(H3,28,29,31,32,33,34)

InChIKey

DAZJPSJCRMOEHU-UHFFFAOYSA-N

Compound name

2-[2-[4,6-bis(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]hydrazinyl]-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	545.15598	224.7
[M+Na]+	567.13792	233.6
[M-H]-	543.14142	231.4
[M+NH4]+	562.18252	221.6
[M+K]+	583.11186	226.4
[M+H-H2O]+	527.14596	203.2
[M+HCOO]-	589.14690	237.5
[M+CH3COO]-	603.16255	228.9
[M+Na-2H]-	565.12337	225.0
[M]+	544.14815	224.5
[M]-	544.14925	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.15598

224.7

[M+Na]+

567.13792

233.6

[M-H]-

543.14142

231.4

[M+NH4]+

562.18252

221.6

[M+K]+

583.11186

226.4

[M+H-H2O]+

527.14596

203.2

[M+HCOO]-

589.14690

237.5

[M+CH3COO]-

603.16255

228.9

[M+Na-2H]-

565.12337

225.0

[M]+

544.14815

224.5

[M]-

544.14925

224.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-[2-[4,6-bis(2-furylmethylamino)-1,3,5-triazin-2-yl]hydrazino]-4-(4-chlorophenyl)-1-methyl-6-oxo-pyrimidine-5-carbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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