CID 389593

Nsc685894

Structural Information

Molecular Formula
C28H21N2O4S
SMILES
C1=CC=C(C=C1)CC2=CC=[N+](C=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=CC=C5
InChI
InChI=1S/C28H20N2O4S/c31-27-23-13-7-8-14-24(23)28(32)26(25(27)29-35(33,34)22-11-5-2-6-12-22)30-17-15-21(16-18-30)19-20-9-3-1-4-10-20/h1-18H,19H2/p+1
InChIKey
VQSHSHLMIALHJN-UHFFFAOYSA-O
Compound name
N-[3-(4-benzylpyridin-1-ium-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.1222 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.12948 219.7
[M+Na]+ 504.11142 226.2
[M-H]- 480.11492 231.4
[M+NH4]+ 499.15602 225.2
[M+K]+ 520.08536 213.0
[M+H-H2O]+ 464.11946 209.8
[M+HCOO]- 526.12040 233.6
[M+CH3COO]- 540.13605 229.8
[M+Na-2H]- 502.09687 225.9
[M]+ 481.12165 219.6
[M]- 481.12275 219.6
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.