PubChemLite - Lewbkgdmlzyeaj-uhfffaoysa-n (C20H25Cl2N7)

Structural Information

Molecular Formula

SMILES

CCN1CCC(CC1)CNC2=NC(=NC(=C2)C)NC3=NC4=CC(=C(C=C4N3)Cl)Cl

InChI

InChI=1S/C20H25Cl2N7/c1-3-29-6-4-13(5-7-29)11-23-18-8-12(2)24-19(27-18)28-20-25-16-9-14(21)15(22)10-17(16)26-20/h8-10,13H,3-7,11H2,1-2H3,(H3,23,24,25,26,27,28)

InChIKey

LEWBKGDMLZYEAJ-UHFFFAOYSA-N

Compound name

2-N-(5,6-dichloro-1H-benzimidazol-2-yl)-4-N-[(1-ethylpiperidin-4-yl)methyl]-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]+	434.16213	203.1
[M+Na]+	456.14407	211.6
[M-H]-	432.14757	205.0
[M+NH4]+	451.18867	209.1
[M+K]+	472.11801	201.7
[M+H-H2O]+	416.15211	190.7
[M+HCOO]-	478.15305	208.1
[M+CH3COO]-	492.16870	209.3
[M+Na-2H]-	454.12952	203.5
[M]+	433.15430	203.4
[M]-	433.15540	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.16213

203.1

[M+Na]+

456.14407

211.6

[M-H]-

432.14757

205.0

[M+NH4]+

451.18867

209.1

[M+K]+

472.11801

201.7

[M+H-H2O]+

416.15211

190.7

[M+HCOO]-

478.15305

208.1

[M+CH3COO]-

492.16870

209.3

[M+Na-2H]-

454.12952

203.5

[M]+

433.15430

203.4

[M]-

433.15540

203.4

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

Lewbkgdmlzyeaj-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe