CID 53118

74789-27-8

Structural Information

Molecular Formula
C8H17O4PS2
SMILES
CCCOP(=O)(C)SCSCC(=O)OC
InChI
InChI=1S/C8H17O4PS2/c1-4-5-12-13(3,10)15-7-14-6-8(9)11-2/h4-7H2,1-3H3
InChIKey
JJAQLWATGKNAKG-UHFFFAOYSA-N
Compound name
methyl 2-[[methyl(propoxy)phosphoryl]sulfanylmethylsulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.03058 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.03786 156.4
[M+Na]+ 295.01980 161.9
[M-H]- 271.02330 154.9
[M+NH4]+ 290.06440 173.6
[M+K]+ 310.99374 159.7
[M+H-H2O]+ 255.02784 148.0
[M+HCOO]- 317.02878 172.9
[M+CH3COO]- 331.04443 195.1
[M+Na-2H]- 293.00525 153.9
[M]+ 272.03003 165.0
[M]- 272.03113 165.0
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.