CID 101067786

Dfp-astca

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]+ 305.015056 159.4
[M+Na]+ 326.996998 169.5
[M-H]- 303.000504 158.5
[M+NH4]+ 322.041603 170.8
[M+K]+ 342.970938 164.3
[M+H-H2O]+ 287.005040 150.5
[M+HCOO]- 349.005981 171.8
[M+CH3COO]- 363.021631 195.4
[M+Na-2H]- 324.982446 161.2
[M]+ 304.00723142 158.3
[M]- 304.00832858 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.