CID 394771

Nsc698553

Structural Information

Molecular Formula
C25H26N3O5S2
SMILES
CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SC(=O)CCCC[N+]3=CC=CC=C3
InChI
InChI=1S/C25H25N3O5S2/c1-19(29)27-35(32,33)21-14-12-20(13-15-21)26-25(31)22-9-3-4-10-23(22)34-24(30)11-5-8-18-28-16-6-2-7-17-28/h2-4,6-7,9-10,12-17H,5,8,11,18H2,1H3,(H-,26,27,29,31)/p+1
InChIKey
QGFZACHDVYCESG-UHFFFAOYSA-O
Compound name
S-[2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6051
Patents

512.1314 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.13868 218.9
[M+Na]+ 535.12062 220.7
[M-H]- 511.12412 225.3
[M+NH4]+ 530.16522 222.1
[M+K]+ 551.09456 208.2
[M+H-H2O]+ 495.12866 210.8
[M+HCOO]- 557.12960 227.7
[M+CH3COO]- 571.14525 232.7
[M+Na-2H]- 533.10607 222.5
[M]+ 512.13085 220.4
[M]- 512.13195 220.4
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.