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

17
Patents

230.03613 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.04341 145.6
[M+Na]+ 253.02535 153.2
[M-H]- 229.02885 147.9
[M+NH4]+ 248.06995 162.3
[M+K]+ 268.99929 150.1
[M+H-H2O]+ 213.03339 139.5
[M+HCOO]- 275.03433 163.5
[M+CH3COO]- 289.04998 188.5
[M+Na-2H]- 251.01080 148.8
[M]+ 230.03558 145.8
[M]- 230.03668 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