CID 83679268

1538357-64-0

Structural Information

Molecular Formula

C₅H₄ClNO₂S

SMILES

C1=NC(=C(S1)Cl)CC(=O)O

InChI

InChI=1S/C5H4ClNO2S/c6-5-3(1-4(8)9)7-2-10-5/h2H,1H2,(H,8,9)

InChIKey

UKFZUOHIHGDMNV-UHFFFAOYSA-N

Compound name

2-(5-chloro-1,3-thiazol-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 176.96513 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]+	177.972406	131.2
[M+Na]+	199.954348	141.6
[M-H]-	175.957854	133.1
[M+NH4]+	194.998953	152.7
[M+K]+	215.928288	138.1
[M+H-H2O]+	159.962390	126.8
[M+HCOO]-	221.963331	144.7
[M+CH3COO]-	235.978981	172.2
[M+Na-2H]-	197.939796	132.8
[M]+	176.96458142	134.8
[M]-	176.96567858	134.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe