CID 3055088

Brn 2139182

Structural Information

Molecular Formula
C8H11N3O4S
SMILES
CNC1=C(C=C(C=C1S(=O)(=O)N)C(=O)O)N
InChI
InChI=1S/C8H11N3O4S/c1-11-7-5(9)2-4(8(12)13)3-6(7)16(10,14)15/h2-3,11H,9H2,1H3,(H,12,13)(H2,10,14,15)
InChIKey
QRKRPJPWRVGEBP-UHFFFAOYSA-N
Compound name
3-amino-4-(methylamino)-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.04703 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.054306 149.1
[M+Na]+ 268.036248 156.6
[M-H]- 244.039754 151.0
[M+NH4]+ 263.080853 164.7
[M+K]+ 284.010188 153.2
[M+H-H2O]+ 228.044290 142.7
[M+HCOO]- 290.045231 167.2
[M+CH3COO]- 304.060881 194.9
[M+Na-2H]- 266.021696 151.2
[M]+ 245.04648142 147.9
[M]- 245.04757858 147.9
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.