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

43
Patents

191.02502 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.032296 139.5
[M+Na]+ 214.014238 153.1
[M-H]- 190.017744 139.5
[M+NH4]+ 209.058843 157.5
[M+K]+ 229.988178 145.8
[M+H-H2O]+ 174.022280 126.3
[M+HCOO]- 236.023221 153.9
[M+CH3COO]- 250.038871 151.3
[M+Na-2H]- 211.999686 145.8
[M]+ 191.02447142 136.4
[M]- 191.02556858 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