CID 472688

2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxycarbonyl]phosphinic acid

Structural Information

Molecular Formula
C15H27O7PS2
SMILES
CC(C)(C)C(=O)SCCOC(=O)P(=O)(O)OCCSC(=O)C(C)(C)C
InChI
InChI=1S/C15H27O7PS2/c1-14(2,3)11(16)24-9-7-21-13(18)23(19,20)22-8-10-25-12(17)15(4,5)6/h7-10H2,1-6H3,(H,19,20)
InChIKey
HQORKFCZJASFSS-UHFFFAOYSA-N
Compound name
2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxycarbonyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.0936 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.10088 192.9
[M+Na]+ 437.08282 200.0
[M-H]- 413.08632 194.1
[M+NH4]+ 432.12742 204.9
[M+K]+ 453.05676 192.8
[M+H-H2O]+ 397.09086 184.6
[M+HCOO]- 459.09180 209.4
[M+CH3COO]- 473.10745 216.8
[M+Na-2H]- 435.06827 190.4
[M]+ 414.09305 203.2
[M]- 414.09415 203.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.