PubChemLite - Schembl10268608 (C23H17N7S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1N2C3=NC(=NC=C3NC2=S)NC4=CC=C(C=C4)C#N)C)/C=C/C#N

InChI

InChI=1S/C23H17N7S/c1-14-10-17(4-3-9-24)11-15(2)20(14)30-21-19(28-23(30)31)13-26-22(29-21)27-18-7-5-16(12-25)6-8-18/h3-8,10-11,13H,1-2H3,(H,28,31)(H,26,27,29)/b4-3+

InChIKey

ULBRTXBYBCNDLF-ONEGZZNKSA-N

Compound name

4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-sulfanylidene-7H-purin-2-yl]amino]benzonitrile

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]+	424.13390	209.1
[M+Na]+	446.11584	220.7
[M-H]-	422.11934	210.0
[M+NH4]+	441.16044	212.9
[M+K]+	462.08978	210.5
[M+H-H2O]+	406.12388	189.8
[M+HCOO]-	468.12482	213.5
[M+CH3COO]-	482.14047	211.8
[M+Na-2H]-	444.10129	205.2
[M]+	423.12607	201.5
[M]-	423.12717	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.13390

209.1

[M+Na]+

446.11584

220.7

[M-H]-

422.11934

210.0

[M+NH4]+

441.16044

212.9

[M+K]+

462.08978

210.5

[M+H-H2O]+

406.12388

189.8

[M+HCOO]-

468.12482

213.5

[M+CH3COO]-

482.14047

211.8

[M+Na-2H]-

444.10129

205.2

[M]+

423.12607

201.5

[M]-

423.12717

201.5

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

Schembl10268608

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe