CID 205645

Benzoic acid, imidazol-4-ylmethyl ester, hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂

SMILES

C1=CC=C(C=C1)C(=O)OCC2=CN=CN2

InChI

InChI=1S/C11H10N2O2/c14-11(9-4-2-1-3-5-9)15-7-10-6-12-8-13-10/h1-6,8H,7H2,(H,12,13)

InChIKey

VXODPJLXOUFXFL-UHFFFAOYSA-N

Compound name

1H-imidazol-5-ylmethyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 202.07423 Da
Monoisotopic Mass: 1.4
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]+	203.081506	142.6
[M+Na]+	225.063448	150.0
[M-H]-	201.066954	145.4
[M+NH4]+	220.108053	159.6
[M+K]+	241.037388	146.9
[M+H-H2O]+	185.071490	134.4
[M+HCOO]-	247.072431	164.3
[M+CH3COO]-	261.088081	179.1
[M+Na-2H]-	223.048896	148.1
[M]+	202.07368142	142.0
[M]-	202.07477858	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe