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]+ 417.028676 180.3
[M+Na]+ 439.010618 188.5
[M-H]- 415.014124 175.2
[M+NH4]+ 434.055223 186.8
[M+K]+ 454.984558 183.5
[M+H-H2O]+ 399.018660 168.8
[M+HCOO]- 461.019601 186.3
[M+CH3COO]- 475.035251 215.3
[M+Na-2H]- 436.996066 180.2
[M]+ 416.02085142 177.0
[M]- 416.02194858 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.