CID 79399

5401-86-5

Structural Information

Molecular Formula
C14H13N3O6S
SMILES
CC1=C(C=C(C=C1NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])S(=O)(=O)O)N
InChI
InChI=1S/C14H13N3O6S/c1-8-12(15)6-11(24(21,22)23)7-13(8)16-14(18)9-3-2-4-10(5-9)17(19)20/h2-7H,15H2,1H3,(H,16,18)(H,21,22,23)
InChIKey
FSLAZGAGXHMWNE-UHFFFAOYSA-N
Compound name
3-amino-4-methyl-5-[(3-nitrobenzoyl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

351.05252 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.05980 171.8
[M+Na]+ 374.04174 181.8
[M+NH4]+ 369.08634 176.3
[M+K]+ 390.01568 180.0
[M-H]- 350.04524 174.7
[M+Na-2H]- 372.02719 177.0
[M]+ 351.05197 174.0
[M]- 351.05307 174.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.