CID 156497916

Gps491

Structural Information

Molecular Formula
C13H5F6N3OS2
SMILES
C1=CC2=C(C=C1C(F)(F)F)SC(=N2)NC(=O)C3=CN=C(S3)C(F)(F)F
InChI
InChI=1S/C13H5F6N3OS2/c14-12(15,16)5-1-2-6-7(3-5)25-11(21-6)22-9(23)8-4-20-10(24-8)13(17,18)19/h1-4H,(H,21,22,23)
InChIKey
FVQKQPWGUPWCHP-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

396.9778 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.98508 176.4
[M+Na]+ 419.96702 189.3
[M-H]- 395.97052 175.7
[M+NH4]+ 415.01162 190.8
[M+K]+ 435.94096 182.7
[M+H-H2O]+ 379.97506 166.4
[M+HCOO]- 441.97600 182.6
[M+CH3COO]- 455.99165 215.0
[M+Na-2H]- 417.95247 176.1
[M]+ 396.97725 175.5
[M]- 396.97835 175.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe