CID 6433342

Shell sd-4092

Structural Information

Molecular Formula
C13H17O6P
SMILES
C/C(=C/C(=O)OCC1=CC=CC=C1)/OP(=O)(OC)OC
InChI
InChI=1S/C13H17O6P/c1-11(19-20(15,16-2)17-3)9-13(14)18-10-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3/b11-9-
InChIKey
GZMFAOPDGXFQBN-LUAWRHEFSA-N
Compound name
benzyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.07626 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08354 167.1
[M+Na]+ 323.06548 172.6
[M-H]- 299.06898 169.1
[M+NH4]+ 318.11008 182.4
[M+K]+ 339.03942 172.7
[M+H-H2O]+ 283.07352 158.1
[M+HCOO]- 345.07446 193.8
[M+CH3COO]- 359.09011 200.6
[M+Na-2H]- 321.05093 168.4
[M]+ 300.07571 174.5
[M]- 300.07681 174.5
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

No patent data available for this compound.