CID 6438560

Rpr ii

Structural Information

Molecular Formula
C9H17O5PS
SMILES
CCOP(=S)(OCC)O/C(=C/C(=O)OC)/C
InChI
InChI=1S/C9H17O5PS/c1-5-12-15(16,13-6-2)14-8(3)7-9(10)11-4/h7H,5-6H2,1-4H3/b8-7+
InChIKey
IPDDIRXDRFQIQW-BQYQJAHWSA-N
Compound name
methyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

9
Patents

268.05344 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.06072 158.6
[M+Na]+ 291.04266 164.3
[M-H]- 267.04616 157.6
[M+NH4]+ 286.08726 176.1
[M+K]+ 307.01660 164.0
[M+H-H2O]+ 251.05070 150.8
[M+HCOO]- 313.05164 179.8
[M+CH3COO]- 327.06729 194.7
[M+Na-2H]- 289.02811 156.8
[M]+ 268.05289 167.7
[M]- 268.05399 167.7
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

patents stripe