CID 389597

Nsc685896

Structural Information

Molecular Formula
C22H16N3O5S
SMILES
C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=O)C3=CC=CC=C3C2=O)[N+]4=CC=CC(=C4)C(=O)N
InChI
InChI=1S/C22H15N3O5S/c23-22(28)14-7-6-12-25(13-14)19-18(24-31(29,30)15-8-2-1-3-9-15)20(26)16-10-4-5-11-17(16)21(19)27/h1-13H,(H2-,23,24,27,28)/p+1
InChIKey
SJQDUPTVSJZANT-UHFFFAOYSA-O
Compound name
1-[3-(benzenesulfonamido)-1,4-dioxonaphthalen-2-yl]pyridin-1-ium-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.08105 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.08833 200.5
[M+Na]+ 457.07027 207.2
[M-H]- 433.07377 209.4
[M+NH4]+ 452.11487 207.7
[M+K]+ 473.04421 195.6
[M+H-H2O]+ 417.07831 192.8
[M+HCOO]- 479.07925 215.1
[M+CH3COO]- 493.09490 222.8
[M+Na-2H]- 455.05572 207.1
[M]+ 434.08050 200.0
[M]- 434.08160 200.0
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.