CID 2768679

54001-17-1

Structural Information

Molecular Formula

C₁₁H₈ClNO₂S

SMILES

CC1=C(SC(=N1)C2=CC=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C11H8ClNO2S/c1-6-9(11(14)15)16-10(13-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)

InChIKey

LZNWUXDMQPUUDR-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 94
Patents: 252.99643 Da
Monoisotopic Mass: 3.5
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]+	254.00371	153.0
[M+Na]+	275.98565	166.8
[M+NH4]+	271.03025	161.6
[M+K]+	291.95959	159.9
[M-H]-	251.98915	155.8
[M+Na-2H]-	273.97110	159.6
[M]+	252.99588	156.5
[M]-	252.99698	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe