CID 210349

Brn 1999532

Structural Information

Molecular Formula
C16H33NO4S2
SMILES
C1CCC(CC1)OCCCCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C16H33NO4S2/c18-23(19,20)22-15-13-17-12-8-3-1-2-4-9-14-21-16-10-6-5-7-11-16/h16-17H,1-15H2,(H,18,19,20)
InChIKey
SYDBTZYXVGFOIM-UHFFFAOYSA-N
Compound name
8-(2-sulfosulfanylethylamino)octoxycyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.1851 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.19238 184.9
[M+Na]+ 390.17432 184.8
[M-H]- 366.17782 183.5
[M+NH4]+ 385.21892 196.1
[M+K]+ 406.14826 179.4
[M+H-H2O]+ 350.18236 177.4
[M+HCOO]- 412.18330 191.1
[M+CH3COO]- 426.19895 210.8
[M+Na-2H]- 388.15977 183.8
[M]+ 367.18455 187.0
[M]- 367.18565 187.0
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.