CID 46884785

Chembl1092628

Structural Information

Molecular Formula
C22H25N5
SMILES
C1CC(C2=C(C1)C=CC=N2)N(CCCCC#N)CC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C22H25N5/c23-13-4-1-5-15-27(16-21-25-18-10-2-3-11-19(18)26-21)20-12-6-8-17-9-7-14-24-22(17)20/h2-3,7,9-11,14,20H,1,4-6,8,12,15-16H2,(H,25,26)
InChIKey
QTMSCGPNCBOZCI-UHFFFAOYSA-N
Compound name
5-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]pentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.211 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.21828 186.2
[M+Na]+ 382.20022 193.7
[M-H]- 358.20372 186.8
[M+NH4]+ 377.24482 195.7
[M+K]+ 398.17416 183.3
[M+H-H2O]+ 342.20826 168.0
[M+HCOO]- 404.20920 198.8
[M+CH3COO]- 418.22485 192.4
[M+Na-2H]- 380.18567 189.1
[M]+ 359.21045 179.8
[M]- 359.21155 179.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.