CID 83959710

1554144-21-6

Structural Information

Molecular Formula
C11H6F3NO2S
SMILES
C1=CC=C(C=C1)C2=C(SC(=N2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C11H6F3NO2S/c12-11(13,14)10-15-7(8(18-10)9(16)17)6-4-2-1-3-5-6/h1-5H,(H,16,17)
InChIKey
ZNZYZDQZSPCUPM-UHFFFAOYSA-N
Compound name
4-phenyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.00714 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.01442 153.1
[M+Na]+ 295.99636 163.2
[M-H]- 271.99986 154.3
[M+NH4]+ 291.04096 169.8
[M+K]+ 311.97030 158.5
[M+H-H2O]+ 256.00440 144.5
[M+HCOO]- 318.00534 166.4
[M+CH3COO]- 332.02099 190.9
[M+Na-2H]- 293.98181 153.4
[M]+ 273.00659 151.5
[M]- 273.00769 151.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.