CID 474244

Niosh/dh6965000

Structural Information

Molecular Formula
C17H19NO4S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)C(=O)OCC(CS)S
InChI
InChI=1S/C17H19NO4S3/c1-12-2-8-16(9-3-12)25(20,21)18-14-6-4-13(5-7-14)17(19)22-10-15(24)11-23/h2-9,15,18,23-24H,10-11H2,1H3
InChIKey
BNWIVENZFSFCAX-UHFFFAOYSA-N
Compound name
2,3-bis(sulfanyl)propyl 4-[(4-methylphenyl)sulfonylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.0476 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.05488 189.0
[M+Na]+ 420.03682 194.1
[M-H]- 396.04032 193.3
[M+NH4]+ 415.08142 199.5
[M+K]+ 436.01076 186.7
[M+H-H2O]+ 380.04486 180.9
[M+HCOO]- 442.04580 194.1
[M+CH3COO]- 456.06145 218.0
[M+Na-2H]- 418.02227 189.5
[M]+ 397.04705 192.6
[M]- 397.04815 192.6
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.