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

101
Patents

252.96118 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.96846 143.5
[M+Na]+ 275.95040 154.0
[M-H]- 251.95390 145.3
[M+NH4]+ 270.99500 160.9
[M+K]+ 291.92434 149.2
[M+H-H2O]+ 235.95844 138.7
[M+HCOO]- 297.95938 155.4
[M+CH3COO]- 311.97503 188.0
[M+Na-2H]- 273.93585 145.4
[M]+ 252.96063 145.6
[M]- 252.96173 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