CID 39058276

1027513-59-2

Structural Information

Molecular Formula

C₁₁H₈FNO₂S

SMILES

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

InChI

InChI=1S/C11H8FNO2S/c1-6-9(11(14)15)16-10(13-6)7-3-2-4-8(12)5-7/h2-5H,1H3,(H,14,15)

InChIKey

HBTVWEQIDYVHMD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 237.02597 Da
Monoisotopic Mass: 3.0
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]+	238.03325	147.3
[M+Na]+	260.01519	157.8
[M-H]-	236.01869	151.5
[M+NH4]+	255.05979	165.8
[M+K]+	275.98913	153.5
[M+H-H2O]+	220.02323	140.3
[M+HCOO]-	282.02417	164.2
[M+CH3COO]-	296.03982	186.9
[M+Na-2H]-	258.00064	147.1
[M]+	237.02542	148.9
[M]-	237.02652	148.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe