CID 122430

Einecs 249-737-1

Structural Information

Molecular Formula
C8H10N2O4S
SMILES
CNS(=O)(=O)C1=CC(=C(C=C1)N)C(=O)O
InChI
InChI=1S/C8H10N2O4S/c1-10-15(13,14)5-2-3-7(9)6(4-5)8(11)12/h2-4,10H,9H2,1H3,(H,11,12)
InChIKey
QXUKFVKOZBAWHO-UHFFFAOYSA-N
Compound name
2-amino-5-(methylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

230.03613 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.043406 145.6
[M+Na]+ 253.025348 153.2
[M-H]- 229.028854 147.9
[M+NH4]+ 248.069953 162.3
[M+K]+ 268.999288 150.1
[M+H-H2O]+ 213.033390 139.5
[M+HCOO]- 275.034331 163.5
[M+CH3COO]- 289.049981 188.5
[M+Na-2H]- 251.010796 148.8
[M]+ 230.03558142 145.8
[M]- 230.03667858 145.8
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