PubChemLite - 2-[2-[4,6-bis(2-furylmethylamino)-1,3,5-triazin-2-yl]hydrazino]-1-methyl-6-oxo-4-phenyl-pyrimidine-5-carbonitrile (C25H22N10O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H22N10O3/c1-35-21(36)19(13-26)20(16-7-3-2-4-8-16)29-25(35)34-33-24-31-22(27-14-17-9-5-11-37-17)30-23(32-24)28-15-18-10-6-12-38-18/h2-12H,14-15H2,1H3,(H,29,34)(H3,27,28,30,31,32,33)

InChIKey

QNQXPTMVNYJROE-UHFFFAOYSA-N

Compound name

2-[2-[4,6-bis(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]hydrazinyl]-1-methyl-6-oxo-4-phenylpyrimidine-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]+	511.19490	213.9
[M+Na]+	533.17684	221.7
[M-H]-	509.18034	220.7
[M+NH4]+	528.22144	211.0
[M+K]+	549.15078	215.2
[M+H-H2O]+	493.18488	192.5
[M+HCOO]-	555.18582	231.1
[M+CH3COO]-	569.20147	218.5
[M+Na-2H]-	531.16229	215.8
[M]+	510.18707	211.4
[M]-	510.18817	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.19490

213.9

[M+Na]+

533.17684

221.7

[M-H]-

509.18034

220.7

[M+NH4]+

528.22144

211.0

[M+K]+

549.15078

215.2

[M+H-H2O]+

493.18488

192.5

[M+HCOO]-

555.18582

231.1

[M+CH3COO]-

569.20147

218.5

[M+Na-2H]-

531.16229

215.8

[M]+

510.18707

211.4

[M]-

510.18817

211.4

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]-1-methyl-6-oxo-4-phenyl-pyrimidine-5-carbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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