CID 3067925

5-isothiazolecarboxylic acid, 4-chloro-3-(3-(trifluoromethyl)phenyl)-

Structural Information

Molecular Formula
C11H5ClF3NO2S
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=NSC(=C2Cl)C(=O)O
InChI
InChI=1S/C11H5ClF3NO2S/c12-7-8(16-19-9(7)10(17)18)5-2-1-3-6(4-5)11(13,14)15/h1-4H,(H,17,18)
InChIKey
DBCPIXQDLSSYSQ-UHFFFAOYSA-N
Compound name
4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

306.96817 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.97545 157.6
[M+Na]+ 329.95739 169.1
[M-H]- 305.96089 159.2
[M+NH4]+ 325.00199 174.1
[M+K]+ 345.93133 162.8
[M+H-H2O]+ 289.96543 149.8
[M+HCOO]- 351.96637 166.3
[M+CH3COO]- 365.98202 195.8
[M+Na-2H]- 327.94284 157.0
[M]+ 306.96762 158.5
[M]- 306.96872 158.5
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

patents stripe