CID 51675

72720-14-0

Structural Information

Molecular Formula
C13H27O4PS2
SMILES
CCCCCCCCOP(=O)(C)SCSCC(=O)OC
InChI
InChI=1S/C13H27O4PS2/c1-4-5-6-7-8-9-10-17-18(3,15)20-12-19-11-13(14)16-2/h4-12H2,1-3H3
InChIKey
BCYATZDLGYZPKA-UHFFFAOYSA-N
Compound name
methyl 2-[[methyl(octoxy)phosphoryl]sulfanylmethylsulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.10883 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.11611 178.1
[M+Na]+ 365.09805 181.5
[M-H]- 341.10155 175.7
[M+NH4]+ 360.14265 192.6
[M+K]+ 381.07199 178.1
[M+H-H2O]+ 325.10609 168.8
[M+HCOO]- 387.10703 193.1
[M+CH3COO]- 401.12268 209.7
[M+Na-2H]- 363.08350 173.6
[M]+ 342.10828 188.6
[M]- 342.10938 188.6
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.