PubChemLite - Yslzorrixsyajj-uhfffaoysa-n (C20H23Cl2N7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=N1)NC2=NC3=CC(=C(C=C3N2)Cl)Cl)NCCN(CC=C)CC=C

InChI

InChI=1S/C20H23Cl2N7/c1-4-7-29(8-5-2)9-6-23-18-10-13(3)24-19(27-18)28-20-25-16-11-14(21)15(22)12-17(16)26-20/h4-5,10-12H,1-2,6-9H2,3H3,(H3,23,24,25,26,27,28)

InChIKey

YSLZORRIXSYAJJ-UHFFFAOYSA-N

Compound name

4-N-[2-[bis(prop-2-enyl)amino]ethyl]-2-N-(5,6-dichloro-1H-benzimidazol-2-yl)-6-methylpyrimidine-2,4-diamine

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]+	432.14648	204.1
[M+Na]+	454.12842	213.2
[M-H]-	430.13192	206.1
[M+NH4]+	449.17302	212.2
[M+K]+	470.10236	203.6
[M+H-H2O]+	414.13646	193.2
[M+HCOO]-	476.13740	215.4
[M+CH3COO]-	490.15305	235.2
[M+Na-2H]-	452.11387	205.9
[M]+	431.13865	209.4
[M]-	431.13975	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.14648

204.1

[M+Na]+

454.12842

213.2

[M-H]-

430.13192

206.1

[M+NH4]+

449.17302

212.2

[M+K]+

470.10236

203.6

[M+H-H2O]+

414.13646

193.2

[M+HCOO]-

476.13740

215.4

[M+CH3COO]-

490.15305

235.2

[M+Na-2H]-

452.11387

205.9

[M]+

431.13865

209.4

[M]-

431.13975

209.4

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

Yslzorrixsyajj-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe