CID 57357853

268567-32-4

Structural Information

Molecular Formula
C12H25O4PS2
SMILES
CC(C)COP(=S)(OCC(C)C)SCC(C)C(=O)O
InChI
InChI=1S/C12H25O4PS2/c1-9(2)6-15-17(18,16-7-10(3)4)19-8-11(5)12(13)14/h9-11H,6-8H2,1-5H3,(H,13,14)
InChIKey
NPRQLWMILWHEDI-UHFFFAOYSA-N
Compound name
3-[bis(2-methylpropoxy)phosphinothioylsulfanyl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

275
Patents

328.0932 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10048 173.0
[M+Na]+ 351.08242 175.2
[M-H]- 327.08592 169.4
[M+NH4]+ 346.12702 186.9
[M+K]+ 367.05636 172.9
[M+H-H2O]+ 311.09046 164.4
[M+HCOO]- 373.09140 183.5
[M+CH3COO]- 387.10705 207.3
[M+Na-2H]- 349.06787 165.9
[M]+ 328.09265 179.6
[M]- 328.09375 179.6
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