CID 6434820

Shell sd-4161

Structural Information

Molecular Formula
C13H17O6P
SMILES
CC1=CC=C(C=C1)OC(=O)/C=C(/C)\OP(=O)(OC)OC
InChI
InChI=1S/C13H17O6P/c1-10-5-7-12(8-6-10)18-13(14)9-11(2)19-20(15,16-3)17-4/h5-9H,1-4H3/b11-9-
InChIKey
BMIYVSFIYHCVEE-LUAWRHEFSA-N
Compound name
(4-methylphenyl) (Z)-3-dimethoxyphosphoryloxybut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.07626 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08354 165.9
[M+Na]+ 323.06548 172.3
[M-H]- 299.06898 168.3
[M+NH4]+ 318.11008 181.5
[M+K]+ 339.03942 172.5
[M+H-H2O]+ 283.07352 157.2
[M+HCOO]- 345.07446 192.6
[M+CH3COO]- 359.09011 201.8
[M+Na-2H]- 321.05093 166.7
[M]+ 300.07571 173.8
[M]- 300.07681 173.8
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.