PubChemLite - Schembl5001910 (C26H19Cl2N7)

Structural Information

Molecular Formula

SMILES

CN(C)C1=NC(=NC(=N1)CC2=C(C=CC=C2Cl)Cl)N(C3=CC=C(C=C3)C#N)C4=CC=C(C=C4)C#N

InChI

InChI=1S/C26H19Cl2N7/c1-34(2)25-31-24(14-21-22(27)4-3-5-23(21)28)32-26(33-25)35(19-10-6-17(15-29)7-11-19)20-12-8-18(16-30)9-13-20/h3-13H,14H2,1-2H3

InChIKey

VSJWDMHROGLUKM-UHFFFAOYSA-N

Compound name

4-(4-cyano-N-[4-[(2,6-dichlorophenyl)methyl]-6-(dimethylamino)-1,3,5-triazin-2-yl]anilino)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]+	500.11518	210.8
[M+Na]+	522.09712	220.2
[M-H]-	498.10062	213.3
[M+NH4]+	517.14172	212.2
[M+K]+	538.07106	210.5
[M+H-H2O]+	482.10516	189.7
[M+HCOO]-	544.10610	213.9
[M+CH3COO]-	558.12175	212.8
[M+Na-2H]-	520.08257	208.3
[M]+	499.10735	205.0
[M]-	499.10845	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.11518

210.8

[M+Na]+

522.09712

220.2

[M-H]-

498.10062

213.3

[M+NH4]+

517.14172

212.2

[M+K]+

538.07106

210.5

[M+H-H2O]+

482.10516

189.7

[M+HCOO]-

544.10610

213.9

[M+CH3COO]-

558.12175

212.8

[M+Na-2H]-

520.08257

208.3

[M]+

499.10735

205.0

[M]-

499.10845

205.0

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

Schembl5001910

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe