CID 373720

Nsc650621

Structural Information

Molecular Formula
C16H19NO4S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NCCSS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C16H19NO4S3/c1-13-3-7-15(8-4-13)23(18,19)17-11-12-22-24(20,21)16-9-5-14(2)6-10-16/h3-10,17H,11-12H2,1-2H3
InChIKey
FQWORAHSQAIMEB-UHFFFAOYSA-N
Compound name
4-methyl-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.0476 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.05488 188.3
[M+Na]+ 408.03682 195.1
[M-H]- 384.04032 192.9
[M+NH4]+ 403.08142 199.5
[M+K]+ 424.01076 186.6
[M+H-H2O]+ 368.04486 180.4
[M+HCOO]- 430.04580 194.6
[M+CH3COO]- 444.06145 214.0
[M+Na-2H]- 406.02227 191.5
[M]+ 385.04705 191.4
[M]- 385.04815 191.4
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.