CID 162889

Rh 0308

Structural Information

Molecular Formula
C12H19O6PS2
SMILES
CCCSP(=O)(OCC)OC1=CC=C(C=C1)OS(=O)(=O)C
InChI
InChI=1S/C12H19O6PS2/c1-4-10-20-19(13,16-5-2)17-11-6-8-12(9-7-11)18-21(3,14)15/h6-9H,4-5,10H2,1-3H3
InChIKey
KFSVQVVBZSKCOO-UHFFFAOYSA-N
Compound name
[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

354.03607 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.04335 174.4
[M+Na]+ 377.02529 180.5
[M-H]- 353.02879 176.2
[M+NH4]+ 372.06989 188.1
[M+K]+ 392.99923 177.6
[M+H-H2O]+ 337.03333 164.9
[M+HCOO]- 399.03427 191.7
[M+CH3COO]- 413.04992 207.1
[M+Na-2H]- 375.01074 175.3
[M]+ 354.03552 184.3
[M]- 354.03662 184.3
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