CID 217439

Brn 2993127

Structural Information

Molecular Formula
C14H23NO4S2
SMILES
CC(CSS(=O)(=O)O)NCCCCC1=CC=C(C=C1)OC
InChI
InChI=1S/C14H23NO4S2/c1-12(11-20-21(16,17)18)15-10-4-3-5-13-6-8-14(19-2)9-7-13/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,16,17,18)
InChIKey
ODCRDIUZBXHSBN-UHFFFAOYSA-N
Compound name
1-methoxy-4-[4-(1-sulfosulfanylpropan-2-ylamino)butyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.10684 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.11412 175.5
[M+Na]+ 356.09606 182.7
[M+NH4]+ 351.14066 181.1
[M+K]+ 372.07000 174.7
[M-H]- 332.09956 175.2
[M+Na-2H]- 354.08151 177.8
[M]+ 333.10629 177.1
[M]- 333.10739 177.1
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.