CID 135438261

726151-59-3

Structural Information

Molecular Formula
C12H11ClN2O3
SMILES
COC(=O)C(=C(CCl)O)C1=NC2=CC=CC=C2N1
InChI
InChI=1S/C12H11ClN2O3/c1-18-12(17)10(9(16)6-13)11-14-7-4-2-3-5-8(7)15-11/h2-5,16H,6H2,1H3,(H,14,15)
InChIKey
MWCAOEHFGSQZCU-UHFFFAOYSA-N
Compound name
methyl 2-(1H-benzimidazol-2-yl)-4-chloro-3-hydroxybut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.0458 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.05308 155.7
[M+Na]+ 289.03502 167.2
[M+NH4]+ 284.07962 161.7
[M+K]+ 305.00896 164.3
[M-H]- 265.03852 154.2
[M+Na-2H]- 287.02047 159.3
[M]+ 266.04525 156.8
[M]- 266.04635 156.8
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.