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 172.3
[M+Na]+ 374.04174 177.7
[M-H]- 350.04524 177.5
[M+NH4]+ 369.08634 182.7
[M+K]+ 390.01568 169.5
[M+H-H2O]+ 334.04978 168.7
[M+HCOO]- 396.05072 190.5
[M+CH3COO]- 410.06637 205.0
[M+Na-2H]- 372.02719 177.3
[M]+ 351.05197 170.9
[M]- 351.05307 170.9
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

patents stripe