CID 6452780

Propanoic acid, 3-((bis(isooctyloxy)phosphinothioyl)thio)-, methyl ester

Structural Information

Molecular Formula
C20H41O4PS2
SMILES
CC(C)CCCCCOP(=S)(OCCCCCC(C)C)SCCC(=O)OC
InChI
InChI=1S/C20H41O4PS2/c1-18(2)12-8-6-10-15-23-25(26,27-17-14-20(21)22-5)24-16-11-7-9-13-19(3)4/h18-19H,6-17H2,1-5H3
InChIKey
ADOAJBDZZYHBKQ-UHFFFAOYSA-N
Compound name
methyl 3-[bis(6-methylheptoxy)phosphinothioylsulfanyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

440.21838 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.22566 208.0
[M+Na]+ 463.20760 207.7
[M-H]- 439.21110 204.3
[M+NH4]+ 458.25220 226.1
[M+K]+ 479.18154 203.8
[M+H-H2O]+ 423.21564 197.7
[M+HCOO]- 485.21658 230.2
[M+CH3COO]- 499.23223 231.2
[M+Na-2H]- 461.19305 198.8
[M]+ 440.21783 219.8
[M]- 440.21893 219.8
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

patents stripe