PubChemLite - Chembl25010 (C25H29Cl2N7O)

Structural Information

Molecular Formula

SMILES

CCN(CC)CC1=C(C=CC(=C1)NC2=NC(=NC(=C2)C)NC3=NC4=CC(=C(C=C4N3)Cl)Cl)OCC

InChI

InChI=1S/C25H29Cl2N7O/c1-5-34(6-2)14-16-11-17(8-9-22(16)35-7-3)29-23-10-15(4)28-24(32-23)33-25-30-20-12-18(26)19(27)13-21(20)31-25/h8-13H,5-7,14H2,1-4H3,(H3,28,29,30,31,32,33)

InChIKey

BXSXNAQPKDGANH-UHFFFAOYSA-N

Compound name

2-N-(5,6-dichloro-1H-benzimidazol-2-yl)-4-N-[3-(diethylaminomethyl)-4-ethoxyphenyl]-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]+	514.18838	224.0
[M+Na]+	536.17032	232.9
[M-H]-	512.17382	229.4
[M+NH4]+	531.21492	228.8
[M+K]+	552.14426	224.1
[M+H-H2O]+	496.17836	211.7
[M+HCOO]-	558.17930	234.5
[M+CH3COO]-	572.19495	230.5
[M+Na-2H]-	534.15577	224.6
[M]+	513.18055	232.2
[M]-	513.18165	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.18838

224.0

[M+Na]+

536.17032

232.9

[M-H]-

512.17382

229.4

[M+NH4]+

531.21492

228.8

[M+K]+

552.14426

224.1

[M+H-H2O]+

496.17836

211.7

[M+HCOO]-

558.17930

234.5

[M+CH3COO]-

572.19495

230.5

[M+Na-2H]-

534.15577

224.6

[M]+

513.18055

232.2

[M]-

513.18165

232.2

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

Chembl25010

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe