CID 53121

74789-30-3

Structural Information

Molecular Formula
C12H25O4PS2
SMILES
CC(C)COC(=O)CSCSP(=O)(C)OCC(C)C
InChI
InChI=1S/C12H25O4PS2/c1-10(2)6-15-12(13)8-18-9-19-17(5,14)16-7-11(3)4/h10-11H,6-9H2,1-5H3
InChIKey
COZCQXZKDYIDOF-UHFFFAOYSA-N
Compound name
2-methylpropyl 2-[[methyl(2-methylpropoxy)phosphoryl]sulfanylmethylsulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0932 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10048 173.4
[M+Na]+ 351.08242 176.5
[M-H]- 327.08592 171.3
[M+NH4]+ 346.12702 188.2
[M+K]+ 367.05636 174.5
[M+H-H2O]+ 311.09046 164.5
[M+HCOO]- 373.09140 186.5
[M+CH3COO]- 387.10705 208.3
[M+Na-2H]- 349.06787 167.5
[M]+ 328.09265 182.4
[M]- 328.09375 182.4
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.