CID 2794718

18999-45-6

Structural Information

Molecular Formula

C₆H₈N₂O₂

SMILES

C1=CN(C=N1)CCC(=O)O

InChI

InChI=1S/C6H8N2O2/c9-6(10)1-3-8-4-2-7-5-8/h2,4-5H,1,3H2,(H,9,10)

InChIKey

VSFNAZLYGOOSEY-UHFFFAOYSA-N

Compound name

3-imidazol-1-ylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 32
References: 586
Patents: 140.05858 Da
Monoisotopic Mass: -0.6
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]+	141.065856	127.0
[M+Na]+	163.047798	135.1
[M-H]-	139.051304	126.7
[M+NH4]+	158.092403	146.8
[M+K]+	179.021738	134.1
[M+H-H2O]+	123.055840	120.3
[M+HCOO]-	185.056781	148.8
[M+CH3COO]-	199.072431	169.1
[M+Na-2H]-	161.033246	132.7
[M]+	140.05803142	127.2
[M]-	140.05912858	127.2

Literature stripe

literature stripe

Patent stripe

patents stripe