CID 6434816

Shell sd-4148

Structural Information

Molecular Formula
C13H17O7P
SMILES
C/C(=C/C(=O)OC1=CC=C(C=C1)OC)/OP(=O)(OC)OC
InChI
InChI=1S/C13H17O7P/c1-10(20-21(15,17-3)18-4)9-13(14)19-12-7-5-11(16-2)6-8-12/h5-9H,1-4H3/b10-9-
InChIKey
DKJIFVIBSHBSFD-KTKRTIGZSA-N
Compound name
(4-methoxyphenyl) (Z)-3-dimethoxyphosphoryloxybut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.0712 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.07848 168.0
[M+Na]+ 339.06042 174.2
[M-H]- 315.06392 170.3
[M+NH4]+ 334.10502 182.8
[M+K]+ 355.03436 175.1
[M+H-H2O]+ 299.06846 159.0
[M+HCOO]- 361.06940 194.9
[M+CH3COO]- 375.08505 204.0
[M+Na-2H]- 337.04587 169.1
[M]+ 316.07065 177.2
[M]- 316.07175 177.2
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.