CID 396275

Nsc701828

Structural Information

Molecular Formula
C24H26N3O4S2
SMILES
C1=CC=[N+](C=C1)CCCCC(=O)SC2=CC=CC=C2C(=O)NCC3=CC=C(C=C3)S(=O)(=O)N
InChI
InChI=1S/C24H25N3O4S2/c25-33(30,31)20-13-11-19(12-14-20)18-26-24(29)21-8-2-3-9-22(21)32-23(28)10-4-7-17-27-15-5-1-6-16-27/h1-3,5-6,8-9,11-16H,4,7,10,17-18H2,(H2-,25,26,29,30,31)/p+1
InChIKey
SZAAPZOWNBTYNS-UHFFFAOYSA-O
Compound name
S-[2-[(4-sulfamoylphenyl)methylcarbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.13647 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.14375 212.3
[M+Na]+ 507.12569 215.1
[M-H]- 483.12919 218.4
[M+NH4]+ 502.17029 216.7
[M+K]+ 523.09963 201.7
[M+H-H2O]+ 467.13373 204.4
[M+HCOO]- 529.13467 221.6
[M+CH3COO]- 543.15032 228.0
[M+Na-2H]- 505.11114 215.7
[M]+ 484.13592 212.6
[M]- 484.13702 212.6
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.