CID 11572962

7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1h-benzimidazole-5-carbonitrile

Structural Information

Molecular Formula
C16H13ClN4
SMILES
CN1C=NC2=C1C(=C(C(=C2)C#N)C3=CC=CC=C3Cl)CN
InChI
InChI=1S/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3
InChIKey
YJLVMTVZVJSNHG-UHFFFAOYSA-N
Compound name
7-(aminomethyl)-6-(2-chlorophenyl)-1-methylbenzimidazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

296.0829 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.090176 172.7
[M+Na]+ 319.072118 186.8
[M-H]- 295.075624 176.1
[M+NH4]+ 314.116723 187.1
[M+K]+ 335.046058 177.3
[M+H-H2O]+ 279.080160 157.7
[M+HCOO]- 341.081101 187.6
[M+CH3COO]- 355.096751 183.0
[M+Na-2H]- 317.057566 175.0
[M]+ 296.08235142 170.7
[M]- 296.08344858 170.7
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

patents stripe