CID 43140890

4-fluoro-3-(1,2,4-oxadiazol-3-ylmethanesulfonyl)benzoic acid

Structural Information

Molecular Formula
C10H7FN2O5S
SMILES
C1=CC(=C(C=C1C(=O)O)S(=O)(=O)CC2=NOC=N2)F
InChI
InChI=1S/C10H7FN2O5S/c11-7-2-1-6(10(14)15)3-8(7)19(16,17)4-9-12-5-18-13-9/h1-3,5H,4H2,(H,14,15)
InChIKey
ZVVBTIZMWYPPKR-UHFFFAOYSA-N
Compound name
4-fluoro-3-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.00598 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.01326 156.7
[M+Na]+ 308.99520 167.1
[M-H]- 284.99870 160.2
[M+NH4]+ 304.03980 169.9
[M+K]+ 324.96914 164.8
[M+H-H2O]+ 269.00324 149.2
[M+HCOO]- 331.00418 171.3
[M+CH3COO]- 345.01983 191.0
[M+Na-2H]- 306.98065 159.6
[M]+ 286.00543 160.7
[M]- 286.00653 160.7
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.