CID 21844453

150613-50-6

Structural Information

Molecular Formula
C9H6ClN3
SMILES
C1=CC2=C(C=C1C#N)NC(=N2)CCl
InChI
InChI=1S/C9H6ClN3/c10-4-9-12-7-2-1-6(5-11)3-8(7)13-9/h1-3H,4H2,(H,12,13)
InChIKey
XAMQWUSDVFFTGA-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-3H-benzimidazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

191.02502 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.03230 139.5
[M+Na]+ 214.01424 153.1
[M-H]- 190.01774 139.5
[M+NH4]+ 209.05884 157.5
[M+K]+ 229.98818 145.8
[M+H-H2O]+ 174.02228 126.3
[M+HCOO]- 236.02322 153.9
[M+CH3COO]- 250.03887 151.3
[M+Na-2H]- 211.99969 145.8
[M]+ 191.02447 136.4
[M]- 191.02557 136.4
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

patents stripe