CID 15239212

5-methylsulfanyl-3-trifluoromethyl-isothiazole-4-carboxylic acid

Structural Information

Molecular Formula
C6H4F3NO2S2
SMILES
CSC1=C(C(=NS1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C6H4F3NO2S2/c1-13-5-2(4(11)12)3(10-14-5)6(7,8)9/h1H3,(H,11,12)
InChIKey
NQXZMVCVHVUEGY-UHFFFAOYSA-N
Compound name
5-methylsulfanyl-3-(trifluoromethyl)-1,2-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

242.96356 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.97084 141.6
[M+Na]+ 265.95278 151.9
[M-H]- 241.95628 139.3
[M+NH4]+ 260.99738 159.8
[M+K]+ 281.92672 147.7
[M+H-H2O]+ 225.96082 134.2
[M+HCOO]- 287.96176 149.0
[M+CH3COO]- 301.97741 185.2
[M+Na-2H]- 263.93823 139.8
[M]+ 242.96301 141.3
[M]- 242.96411 141.3
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