CID 209697

Phosphorothioic acid, o,o-diethyl s-heptyl ester

Structural Information

Molecular Formula
C11H25O3PS
SMILES
CCCCCC(C)OP(=S)(OCC)OCC
InChI
InChI=1S/C11H25O3PS/c1-5-8-9-10-11(4)14-15(16,12-6-2)13-7-3/h11H,5-10H2,1-4H3
InChIKey
NETWHEUXGRBSSI-UHFFFAOYSA-N
Compound name
diethoxy-heptan-2-yloxy-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.1262 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.133476 165.5
[M+Na]+ 291.115418 170.3
[M-H]- 267.118924 164.0
[M+NH4]+ 286.160023 183.3
[M+K]+ 307.089358 169.1
[M+H-H2O]+ 251.123460 157.3
[M+HCOO]- 313.124401 186.2
[M+CH3COO]- 327.140051 199.2
[M+Na-2H]- 289.100866 163.0
[M]+ 268.12565142 174.7
[M]- 268.12674858 174.7
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.