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

14
Patents

244.9994 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.006676 146.5
[M+Na]+ 267.988618 154.1
[M-H]- 243.992124 147.5
[M+NH4]+ 263.033223 161.8
[M+K]+ 283.962558 151.4
[M+H-H2O]+ 227.996660 140.9
[M+HCOO]- 289.997601 161.6
[M+CH3COO]- 304.013251 185.7
[M+Na-2H]- 265.974066 148.3
[M]+ 244.99885142 147.3
[M]- 244.99994858 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