CID 53119

74789-28-9

Structural Information

Molecular Formula
C9H19O4PS2
SMILES
CCCCOP(=O)(C)SCSCC(=O)OC
InChI
InChI=1S/C9H19O4PS2/c1-4-5-6-13-14(3,11)16-8-15-7-9(10)12-2/h4-8H2,1-3H3
InChIKey
QQBOTXMTUYPWCV-UHFFFAOYSA-N
Compound name
methyl 2-[[butoxy(methyl)phosphoryl]sulfanylmethylsulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.04623 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.053506 160.8
[M+Na]+ 309.035448 165.8
[M-H]- 285.038954 159.1
[M+NH4]+ 304.080053 177.5
[M+K]+ 325.009388 163.4
[M+H-H2O]+ 269.043490 152.2
[M+HCOO]- 331.044431 176.9
[M+CH3COO]- 345.060081 198.1
[M+Na-2H]- 307.020896 157.9
[M]+ 286.04568142 169.8
[M]- 286.04677858 169.8
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.