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]+ 246.05431 149.1
[M+Na]+ 268.03625 156.6
[M-H]- 244.03975 151.0
[M+NH4]+ 263.08085 164.7
[M+K]+ 284.01019 153.2
[M+H-H2O]+ 228.04429 142.7
[M+HCOO]- 290.04523 167.2
[M+CH3COO]- 304.06088 194.9
[M+Na-2H]- 266.02170 151.2
[M]+ 245.04648 147.9
[M]- 245.04758 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.