CID 170835732

Chebi:229685

Structural Information

Molecular Formula

C₇H₁₀N₂O₃S

SMILES

CSC1=NC(=C(N1)CCC(=O)O)O

InChI

InChI=1S/C7H10N2O3S/c1-13-7-8-4(6(12)9-7)2-3-5(10)11/h12H,2-3H2,1H3,(H,8,9)(H,10,11)

InChIKey

NYBVERBMQHENFN-UHFFFAOYSA-N

Compound name

3-(4-hydroxy-2-methylsulfanyl-1H-imidazol-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 202.04121 Da
Monoisotopic Mass: 0.7
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]+	203.048486	142.0
[M+Na]+	225.030428	150.7
[M-H]-	201.033934	139.7
[M+NH4]+	220.075033	159.0
[M+K]+	241.004368	147.1
[M+H-H2O]+	185.038470	136.3
[M+HCOO]-	247.039411	155.4
[M+CH3COO]-	261.055061	175.4
[M+Na-2H]-	223.015876	141.5
[M]+	202.04066142	143.2
[M]-	202.04175858	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.