CID 1236690

16042-26-5

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂

SMILES

C1=CC=C(C=C1)CN2C=CN=C2C(=O)O

InChI

InChI=1S/C11H10N2O2/c14-11(15)10-12-6-7-13(10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)

InChIKey

QEEBXPXPYKOARL-UHFFFAOYSA-N

Compound name

1-benzylimidazole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 176
Patents: 202.07423 Da
Monoisotopic Mass: 1.5
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]+	203.08151	142.3
[M+Na]+	225.06345	150.5
[M-H]-	201.06695	145.4
[M+NH4]+	220.10805	159.5
[M+K]+	241.03739	147.3
[M+H-H2O]+	185.07149	134.4
[M+HCOO]-	247.07243	164.0
[M+CH3COO]-	261.08808	180.9
[M+Na-2H]-	223.04890	147.0
[M]+	202.07368	142.2
[M]-	202.07478	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe