CID 16767800

5-[(carbamoylmethyl)sulfamoyl]-2-fluorobenzoic acid

Structural Information

Molecular Formula
C9H9FN2O5S
SMILES
C1=CC(=C(C=C1S(=O)(=O)NCC(=O)N)C(=O)O)F
InChI
InChI=1S/C9H9FN2O5S/c10-7-2-1-5(3-6(7)9(14)15)18(16,17)12-4-8(11)13/h1-3,12H,4H2,(H2,11,13)(H,14,15)
InChIKey
RVDZBXHTAXCYDI-UHFFFAOYSA-N
Compound name
5-[(2-amino-2-oxoethyl)sulfamoyl]-2-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.0216 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.02888 153.7
[M+Na]+ 299.01082 160.5
[M-H]- 275.01432 154.3
[M+NH4]+ 294.05542 168.1
[M+K]+ 314.98476 157.4
[M+H-H2O]+ 259.01886 146.4
[M+HCOO]- 321.01980 169.6
[M+CH3COO]- 335.03545 196.6
[M+Na-2H]- 296.99627 155.2
[M]+ 276.02105 153.3
[M]- 276.02215 153.3
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.