CID 70449

996-04-3

Structural Information

Molecular Formula
C7H17OPS2
SMILES
CCCSP(=O)(C)SCCC
InChI
InChI=1S/C7H17OPS2/c1-4-6-10-9(3,8)11-7-5-2/h4-7H2,1-3H3
InChIKey
OSYTXYVCVORGKQ-UHFFFAOYSA-N
Compound name
1-[methyl(propylsulfanyl)phosphoryl]sulfanylpropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.04584 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.053116 143.1
[M+Na]+ 235.035058 149.7
[M-H]- 211.038564 142.1
[M+NH4]+ 230.079663 163.2
[M+K]+ 251.008998 146.7
[M+H-H2O]+ 195.043100 135.3
[M+HCOO]- 257.044041 159.9
[M+CH3COO]- 271.059691 187.4
[M+Na-2H]- 233.020506 141.0
[M]+ 212.04529142 148.7
[M]- 212.04638858 148.7
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.