CID 101067786

313963-92-7

Structural Information

Molecular Formula
C9H6F2N4O4S
SMILES
C1=CC(=C(C(=C1)F)NS(=O)(=O)C2=NC(=NN2)C(=O)O)F
InChI
InChI=1S/C9H6F2N4O4S/c10-4-2-1-3-5(11)6(4)15-20(18,19)9-12-7(8(16)17)13-14-9/h1-3,15H,(H,16,17)(H,12,13,14)
InChIKey
FJGJRFAHRSOXIE-UHFFFAOYSA-N
Compound name
5-[(2,6-difluorophenyl)sulfamoyl]-1H-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

304.00778 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.01506 159.4
[M+Na]+ 326.99700 169.5
[M-H]- 303.00050 158.5
[M+NH4]+ 322.04160 170.8
[M+K]+ 342.97094 164.3
[M+H-H2O]+ 287.00504 150.5
[M+HCOO]- 349.00598 171.8
[M+CH3COO]- 363.02163 195.4
[M+Na-2H]- 324.98245 161.2
[M]+ 304.00723 158.3
[M]- 304.00833 158.3
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.