CID 89893

4-chloro-3-nitro-5-sulphamoylbenzoic acid

Structural Information

Molecular Formula
C7H5ClN2O6S
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])Cl)S(=O)(=O)N)C(=O)O
InChI
InChI=1S/C7H5ClN2O6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)(H2,9,15,16)
InChIKey
ACYLUAGCBGTEJF-UHFFFAOYSA-N
Compound name
4-chloro-3-nitro-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

279.9557 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.96298 148.9
[M+Na]+ 302.94492 156.9
[M-H]- 278.94842 151.6
[M+NH4]+ 297.98952 163.8
[M+K]+ 318.91886 148.9
[M+H-H2O]+ 262.95296 149.2
[M+HCOO]- 324.95390 162.8
[M+CH3COO]- 338.96955 185.7
[M+Na-2H]- 300.93037 153.8
[M]+ 279.95515 150.1
[M]- 279.95625 150.1
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