CID 211856

23618-00-0

Structural Information

Molecular Formula
C15H25NO4S2
SMILES
CC(C)C1=CC=CC=C1OCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C15H25NO4S2/c1-13(2)14-7-3-4-8-15(14)20-11-6-5-9-16-10-12-21-22(17,18)19/h3-4,7-8,13,16H,5-6,9-12H2,1-2H3,(H,17,18,19)
InChIKey
OJNDFIOARBBKBP-UHFFFAOYSA-N
Compound name
1-propan-2-yl-2-[4-(2-sulfosulfanylethylamino)butoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.1225 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12978 179.0
[M+Na]+ 370.11172 182.8
[M-H]- 346.11522 179.5
[M+NH4]+ 365.15632 191.4
[M+K]+ 386.08566 177.4
[M+H-H2O]+ 330.11976 171.6
[M+HCOO]- 392.12070 188.4
[M+CH3COO]- 406.13635 208.7
[M+Na-2H]- 368.09717 178.9
[M]+ 347.12195 184.4
[M]- 347.12305 184.4
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.