CID 10537711

133834-03-4

Structural Information

Molecular Formula

C₁₁H₉NO₃S

SMILES

C1=CC=C(C=C1)C2=NC(=C(S2)CC(=O)O)O

InChI

InChI=1S/C11H9NO3S/c13-9(14)6-8-10(15)12-11(16-8)7-4-2-1-3-5-7/h1-5,15H,6H2,(H,13,14)

InChIKey

NOTOFOSPABEIMC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 235.03032 Da
Monoisotopic Mass: 2.1
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]+	236.03760	149.1
[M+Na]+	258.01954	158.1
[M-H]-	234.02304	152.9
[M+NH4]+	253.06414	166.7
[M+K]+	273.99348	154.0
[M+H-H2O]+	218.02758	143.0
[M+HCOO]-	280.02852	165.8
[M+CH3COO]-	294.04417	182.7
[M+Na-2H]-	256.00499	149.9
[M]+	235.02977	151.0
[M]-	235.03087	151.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.