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]+ 260.069956 153.2
[M+Na]+ 282.051898 160.2
[M-H]- 258.055404 155.4
[M+NH4]+ 277.096503 168.5
[M+K]+ 298.025838 156.9
[M+H-H2O]+ 242.059940 146.6
[M+HCOO]- 304.060881 171.6
[M+CH3COO]- 318.076531 198.3
[M+Na-2H]- 280.037346 155.9
[M]+ 259.06213142 153.3
[M]- 259.06322858 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.