CID 3010840

Wo-00100611

Structural Information

Molecular Formula
C21H27ClN6
SMILES
CC1=NC(=CC=C1)CN2C3=C(C(=CC=C3)Cl)N=C2NC4CCN(CC4)CCN
InChI
InChI=1S/C21H27ClN6/c1-15-4-2-5-17(24-15)14-28-19-7-3-6-18(22)20(19)26-21(28)25-16-8-11-27(12-9-16)13-10-23/h2-7,16H,8-14,23H2,1H3,(H,25,26)
InChIKey
WVYLKUHWEXDVDY-UHFFFAOYSA-N
Compound name
N-[1-(2-aminoethyl)piperidin-4-yl]-4-chloro-1-[(6-methylpyridin-2-yl)methyl]benzimidazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.19858 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.20586 197.7
[M+Na]+ 421.18780 205.3
[M-H]- 397.19130 202.1
[M+NH4]+ 416.23240 206.2
[M+K]+ 437.16174 196.3
[M+H-H2O]+ 381.19584 185.4
[M+HCOO]- 443.19678 209.9
[M+CH3COO]- 457.21243 205.2
[M+Na-2H]- 419.17325 198.6
[M]+ 398.19803 197.2
[M]- 398.19913 197.2
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.