CID 51672

72720-11-7

Structural Information

Molecular Formula
C12H25O4PS2
SMILES
CCCCCCCOP(=O)(C)SCSCC(=O)OC
InChI
InChI=1S/C12H25O4PS2/c1-4-5-6-7-8-9-16-17(3,14)19-11-18-10-12(13)15-2/h4-11H2,1-3H3
InChIKey
VLZQPYQJMAQQDG-UHFFFAOYSA-N
Compound name
methyl 2-[[heptoxy(methyl)phosphoryl]sulfanylmethylsulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0932 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10048 174.2
[M+Na]+ 351.08242 179.7
[M+NH4]+ 346.12702 179.3
[M+K]+ 367.05636 171.9
[M-H]- 327.08592 171.0
[M+Na-2H]- 349.06787 172.8
[M]+ 328.09265 174.6
[M]- 328.09375 174.6
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.