CID 3055087

Brn 2150067

Structural Information

Molecular Formula
C9H13N3O4S
SMILES
CNC1=C(C=C(C=C1S(=O)(=O)NC)C(=O)O)N
InChI
InChI=1S/C9H13N3O4S/c1-11-8-6(10)3-5(9(13)14)4-7(8)17(15,16)12-2/h3-4,11-12H,10H2,1-2H3,(H,13,14)
InChIKey
URVCNIOSCXKICQ-UHFFFAOYSA-N
Compound name
3-amino-4-(methylamino)-5-(methylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.06268 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.06996 153.2
[M+Na]+ 282.05190 160.2
[M-H]- 258.05540 155.4
[M+NH4]+ 277.09650 168.5
[M+K]+ 298.02584 156.9
[M+H-H2O]+ 242.05994 146.6
[M+HCOO]- 304.06088 171.6
[M+CH3COO]- 318.07653 198.3
[M+Na-2H]- 280.03735 155.9
[M]+ 259.06213 153.3
[M]- 259.06323 153.3
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

No patent data available for this compound.