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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	267.053076	155.9
[M+Na]+	289.035018	164.7
[M-H]-	265.038524	155.5
[M+NH4]+	284.079623	172.0
[M+K]+	305.008958	159.6
[M+H-H2O]+	249.043060	149.6
[M+HCOO]-	311.044001	169.4
[M+CH3COO]-	325.059651	188.5
[M+Na-2H]-	287.020466	158.6
[M]+	266.04525142	158.4
[M]-	266.04634858	158.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.