CID 18942516

4-sulfamoylbenzene-1,2-dicarboxylic acid

Structural Information

Molecular Formula
C8H7NO6S
SMILES
C1=CC(=C(C=C1S(=O)(=O)N)C(=O)O)C(=O)O
InChI
InChI=1S/C8H7NO6S/c9-16(14,15)4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)(H2,9,14,15)
InChIKey
WHJAVRZKKYXINE-UHFFFAOYSA-N
Compound name
4-sulfamoylphthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

244.9994 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.00668 146.5
[M+Na]+ 267.98862 154.1
[M-H]- 243.99212 147.5
[M+NH4]+ 263.03322 161.8
[M+K]+ 283.96256 151.4
[M+H-H2O]+ 227.99666 140.9
[M+HCOO]- 289.99760 161.6
[M+CH3COO]- 304.01325 185.7
[M+Na-2H]- 265.97407 148.3
[M]+ 244.99885 147.3
[M]- 244.99995 147.3
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

patents stripe