CID 2817748

62591-08-6

Structural Information

Molecular Formula
C16H10ClN3O
SMILES
C1=CC=C(C(=C1)C(=O)C(C#N)C2=NC3=CC=CC=C3N2)Cl
InChI
InChI=1S/C16H10ClN3O/c17-12-6-2-1-5-10(12)15(21)11(9-18)16-19-13-7-3-4-8-14(13)20-16/h1-8,11H,(H,19,20)
InChIKey
ROQZDYUDIBWRFI-UHFFFAOYSA-N
Compound name
2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.05124 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.05852 171.3
[M+Na]+ 318.04046 183.2
[M-H]- 294.04396 173.3
[M+NH4]+ 313.08506 184.5
[M+K]+ 334.01440 173.6
[M+H-H2O]+ 278.04850 156.2
[M+HCOO]- 340.04944 183.1
[M+CH3COO]- 354.06509 180.5
[M+Na-2H]- 316.02591 173.6
[M]+ 295.05069 167.7
[M]- 295.05179 167.7
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.