PubChemLite - 137522-85-1 (C21H20N8O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1/C=N/NC2=NC(=NC(=N2)OCC#N)N/N=C/C3=CC=CC=C3OC

InChI

InChI=1S/C21H20N8O3/c1-30-17-9-5-3-7-15(17)13-23-28-19-25-20(27-21(26-19)32-12-11-22)29-24-14-16-8-4-6-10-18(16)31-2/h3-10,13-14H,12H2,1-2H3,(H2,25,26,27,28,29)/b23-13+,24-14+

InChIKey

NIGWKPKEEYOXCX-RNIAWFEPSA-N

Compound name

2-[[4,6-bis[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]oxy]acetonitrile

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]+	433.17311	199.5
[M+Na]+	455.15505	206.0
[M-H]-	431.15855	204.1
[M+NH4]+	450.19965	202.9
[M+K]+	471.12899	201.1
[M+H-H2O]+	415.16309	178.9
[M+HCOO]-	477.16403	221.0
[M+CH3COO]-	491.17968	247.2
[M+Na-2H]-	453.14050	205.5
[M]+	432.16528	197.7
[M]-	432.16638	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.17311

199.5

[M+Na]+

455.15505

206.0

[M-H]-

431.15855

204.1

[M+NH4]+

450.19965

202.9

[M+K]+

471.12899

201.1

[M+H-H2O]+

415.16309

178.9

[M+HCOO]-

477.16403

221.0

[M+CH3COO]-

491.17968

247.2

[M+Na-2H]-

453.14050

205.5

[M]+

432.16528

197.7

[M]-

432.16638

197.7

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

137522-85-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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