CID 300124

42388-74-9

Structural Information

Molecular Formula
C19H26ClN7
SMILES
CCCCN(C)CCNC1=NC(=NC(=C1)C)NC2=NC3=C(N2)C=C(C=C3)Cl
InChI
InChI=1S/C19H26ClN7/c1-4-5-9-27(3)10-8-21-17-11-13(2)22-18(25-17)26-19-23-15-7-6-14(20)12-16(15)24-19/h6-7,11-12H,4-5,8-10H2,1-3H3,(H3,21,22,23,24,25,26)
InChIKey
ZCZUTODAQODHEZ-UHFFFAOYSA-N
Compound name
4-N-[2-[butyl(methyl)amino]ethyl]-2-N-(6-chloro-1H-benzimidazol-2-yl)-6-methylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.19382 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.20110 193.3
[M+Na]+ 410.18304 201.3
[M-H]- 386.18654 196.0
[M+NH4]+ 405.22764 202.7
[M+K]+ 426.15698 193.8
[M+H-H2O]+ 370.19108 182.1
[M+HCOO]- 432.19202 210.0
[M+CH3COO]- 446.20767 201.8
[M+Na-2H]- 408.16849 197.6
[M]+ 387.19327 198.2
[M]- 387.19437 198.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.