CID 201921

Dl-1-(p-chloro-1-phenethyl)imidazole-5-carboxylic acid methyl ester hydrochloride

Structural Information

Molecular Formula
C13H13ClN2O2
SMILES
CC(C1=CC=C(C=C1)Cl)N2C=NC=C2C(=O)OC
InChI
InChI=1S/C13H13ClN2O2/c1-9(10-3-5-11(14)6-4-10)16-8-15-7-12(16)13(17)18-2/h3-9H,1-2H3
InChIKey
QXCVNTGQKXKUMY-UHFFFAOYSA-N
Compound name
methyl 3-[1-(4-chlorophenyl)ethyl]imidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.06656 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.07384 157.1
[M+Na]+ 287.05578 166.3
[M-H]- 263.05928 161.5
[M+NH4]+ 282.10038 173.7
[M+K]+ 303.02972 162.3
[M+H-H2O]+ 247.06382 149.3
[M+HCOO]- 309.06476 173.9
[M+CH3COO]- 323.08041 194.5
[M+Na-2H]- 285.04123 158.9
[M]+ 264.06601 161.2
[M]- 264.06711 161.2
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.