CID 2775663

144059-86-9

Structural Information

Molecular Formula

C₁₂H₈F₃NO₂S

SMILES

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

InChI

InChI=1S/C12H8F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H,17,18)

InChIKey

DRFFZMPSUPHSJN-UHFFFAOYSA-N

Compound name

4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 217
Patents: 287.0228 Da
Monoisotopic Mass: 3.8
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]+	288.03008	165.5
[M+Na]+	310.01202	174.1
[M+NH4]+	305.05662	170.4
[M+K]+	325.98596	169.4
[M-H]-	286.01552	162.7
[M+Na-2H]-	307.99747	168.7
[M]+	287.02225	166.0
[M]-	287.02335	166.0

Literature stripe

literature stripe

Patent stripe

patents stripe