CID 4241546

2-chloro-4-fluoro-5-sulfamoylbenzoic acid

Structural Information

Molecular Formula
C7H5ClFNO4S
SMILES
C1=C(C(=CC(=C1S(=O)(=O)N)F)Cl)C(=O)O
InChI
InChI=1S/C7H5ClFNO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
InChIKey
DDGOQDDPEWYVRD-UHFFFAOYSA-N
Compound name
2-chloro-4-fluoro-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

104
Patents

252.96118 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.968456 143.5
[M+Na]+ 275.950398 154.0
[M-H]- 251.953904 145.3
[M+NH4]+ 270.995003 160.9
[M+K]+ 291.924338 149.2
[M+H-H2O]+ 235.958440 138.7
[M+HCOO]- 297.959381 155.4
[M+CH3COO]- 311.975031 188.0
[M+Na-2H]- 273.935846 145.4
[M]+ 252.96063142 145.6
[M]- 252.96172858 145.6
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

patents stripe