CID 2794667

845885-82-7

Structural Information

Molecular Formula

C₁₀H₆ClNO₂S

SMILES

C1=CC(=CC(=C1)Cl)C2=NC(=CS2)C(=O)O

InChI

InChI=1S/C10H6ClNO2S/c11-7-3-1-2-6(4-7)9-12-8(5-15-9)10(13)14/h1-5H,(H,13,14)

InChIKey

DNSCDQVZFMLMAD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 3
Patents: 238.98077 Da
Monoisotopic Mass: 3.1
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]+	239.98805	147.2
[M+Na]+	261.96999	157.9
[M-H]-	237.97349	152.5
[M+NH4]+	257.01459	166.3
[M+K]+	277.94393	152.7
[M+H-H2O]+	221.97803	141.8
[M+HCOO]-	283.97897	160.9
[M+CH3COO]-	297.99462	160.5
[M+Na-2H]-	259.95544	148.3
[M]+	238.98022	151.0
[M]-	238.98132	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe