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 151.0
[M+Na]+ 268.03625 157.9
[M+NH4]+ 263.08085 155.8
[M+K]+ 284.01019 154.6
[M-H]- 244.03975 150.7
[M+Na-2H]- 266.02170 153.4
[M]+ 245.04648 151.8
[M]- 245.04758 151.8
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

No patent data available for this compound.