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 173.8
[M+Na]+ 351.08242 177.6
[M-H]- 327.08592 171.6
[M+NH4]+ 346.12702 188.9
[M+K]+ 367.05636 174.5
[M+H-H2O]+ 311.09046 164.6
[M+HCOO]- 373.09140 189.1
[M+CH3COO]- 387.10705 206.8
[M+Na-2H]- 349.06787 169.7
[M]+ 328.09265 183.9
[M]- 328.09375 183.9
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.