CID 389587

Nsc685891

Structural Information

Molecular Formula
C24H18N3O4S
SMILES
C[N+]1=CN(C2=CC=CC=C21)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=CC=C5
InChI
InChI=1S/C24H17N3O4S/c1-26-15-27(20-14-8-7-13-19(20)26)22-21(25-32(30,31)16-9-3-2-4-10-16)23(28)17-11-5-6-12-18(17)24(22)29/h2-15H,1H3/p+1
InChIKey
JFHCYKQDKJZBPW-UHFFFAOYSA-O
Compound name
N-[3-(3-methylbenzimidazol-3-ium-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.1018 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.10908 208.5
[M+Na]+ 467.09102 218.7
[M-H]- 443.09452 218.8
[M+NH4]+ 462.13562 218.2
[M+K]+ 483.06496 206.1
[M+H-H2O]+ 427.09906 201.3
[M+HCOO]- 489.10000 223.4
[M+CH3COO]- 503.11565 223.2
[M+Na-2H]- 465.07647 215.1
[M]+ 444.10125 212.2
[M]- 444.10235 212.2
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.