CID 68407476

1171129-05-7

Structural Information

Molecular Formula
C9H7ClN2O2
SMILES
COC(=O)C1=C2C(=CC=C1)NC(=N2)Cl
InChI
InChI=1S/C9H7ClN2O2/c1-14-8(13)5-3-2-4-6-7(5)12-9(10)11-6/h2-4H,1H3,(H,11,12)
InChIKey
ILEUCNCKSCQHGO-UHFFFAOYSA-N
Compound name
methyl 2-chloro-1H-benzimidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

210.0196 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.02688 139.8
[M+Na]+ 233.00882 151.8
[M-H]- 209.01232 141.3
[M+NH4]+ 228.05342 159.5
[M+K]+ 248.98276 147.1
[M+H-H2O]+ 193.01686 133.9
[M+HCOO]- 255.01780 157.4
[M+CH3COO]- 269.03345 180.7
[M+Na-2H]- 230.99427 146.1
[M]+ 210.01905 144.0
[M]- 210.02015 144.0
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