CID 3661836

866155-89-7

Structural Information

Molecular Formula
C12H8F3N3O4S2
SMILES
C1=CC(=CC(=C1)OC(F)(F)F)C(=O)NC2=NN=C(S2)SCC(=O)O
InChI
InChI=1S/C12H8F3N3O4S2/c13-12(14,15)22-7-3-1-2-6(4-7)9(21)16-10-17-18-11(24-10)23-5-8(19)20/h1-4H,5H2,(H,19,20)(H,16,17,21)
InChIKey
RAIBXQFEDDRDPH-UHFFFAOYSA-N
Compound name
2-[[5-[[3-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.99084 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.99812 175.0
[M+Na]+ 401.98006 182.8
[M-H]- 377.98356 174.0
[M+NH4]+ 397.02466 185.4
[M+K]+ 417.95400 177.3
[M+H-H2O]+ 361.98810 165.4
[M+HCOO]- 423.98904 181.8
[M+CH3COO]- 438.00469 209.5
[M+Na-2H]- 399.96551 174.1
[M]+ 378.99029 175.9
[M]- 378.99139 175.9
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.