CID 4962882

863668-07-9

Structural Information

Molecular Formula

C₁₀H₆FNO₂S

SMILES

C1=CC(=CC=C1C2=NC(=CS2)C(=O)O)F

InChI

InChI=1S/C10H6FNO2S/c11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h1-5H,(H,13,14)

InChIKey

VVZKBCLSODNUDS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 50
Patents: 223.01033 Da
Monoisotopic Mass: 2.6
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]+	224.01761	143.2
[M+Na]+	245.99955	153.3
[M-H]-	222.00305	147.2
[M+NH4]+	241.04415	162.0
[M+K]+	261.97349	149.3
[M+H-H2O]+	206.00759	136.1
[M+HCOO]-	268.00853	160.5
[M+CH3COO]-	282.02418	182.7
[M+Na-2H]-	243.98500	144.2
[M]+	223.00978	144.1
[M]-	223.01088	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe