CID 76959556

907215-84-3

Structural Information

Molecular Formula
C12H9F5N4O5S
SMILES
C1=CC(=C(C(=C1)OCC(F)F)S(=O)(=O)NC2=NNC(=N2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C12H9F5N4O5S/c13-7(14)4-26-6-3-1-2-5(12(15,16)17)8(6)27(24,25)21-11-18-9(10(22)23)19-20-11/h1-3,7H,4H2,(H,22,23)(H2,18,19,20,21)
InChIKey
ODZRTWOFZUTVKZ-UHFFFAOYSA-N
Compound name
3-[[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)phenyl]sulfonylamino]-1H-1,2,4-triazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

416.0214 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.02868 180.3
[M+Na]+ 439.01062 188.5
[M-H]- 415.01412 175.2
[M+NH4]+ 434.05522 186.8
[M+K]+ 454.98456 183.5
[M+H-H2O]+ 399.01866 168.8
[M+HCOO]- 461.01960 186.3
[M+CH3COO]- 475.03525 215.3
[M+Na-2H]- 436.99607 180.2
[M]+ 416.02085 177.0
[M]- 416.02195 177.0
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

No patent data available for this compound.