CID 736715

Urocanic acid

Structural Information

Molecular Formula

C₆H₆N₂O₂

SMILES

C1=C(NC=N1)/C=C/C(=O)O

InChI

InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+

InChIKey

LOIYMIARKYCTBW-OWOJBTEDSA-N

Compound name

(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 601
References: 24794
Patents: 138.04292 Da
Monoisotopic Mass: 0.0
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]+	139.05020	127.1
[M+Na]+	161.03214	135.2
[M-H]-	137.03564	125.5
[M+NH4]+	156.07674	146.3
[M+K]+	177.00608	132.6
[M+H-H2O]+	121.04018	120.7
[M+HCOO]-	183.04112	147.6
[M+CH3COO]-	197.05677	164.9
[M+Na-2H]-	159.01759	132.2
[M]+	138.04237	124.6
[M]-	138.04347	124.6

Literature stripe

literature stripe

Patent stripe

patents stripe