CID 42597525

Chembl473231

Structural Information

Molecular Formula
C19H16ClN3
SMILES
C1CCC(C1)N2C3=C(C=C(C=C3)Cl)N=C2C4=CC=C(C=C4)C#N
InChI
InChI=1S/C19H16ClN3/c20-15-9-10-18-17(11-15)22-19(23(18)16-3-1-2-4-16)14-7-5-13(12-21)6-8-14/h5-11,16H,1-4H2
InChIKey
LLDZIODDQPLMGT-UHFFFAOYSA-N
Compound name
4-(5-chloro-1-cyclopentylbenzimidazol-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.10327 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.11055 179.7
[M+Na]+ 344.09249 192.6
[M-H]- 320.09599 185.3
[M+NH4]+ 339.13709 194.4
[M+K]+ 360.06643 181.1
[M+H-H2O]+ 304.10053 163.6
[M+HCOO]- 366.10147 192.6
[M+CH3COO]- 380.11712 189.2
[M+Na-2H]- 342.07794 178.9
[M]+ 321.10272 175.7
[M]- 321.10382 175.7
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.