CID 6433360

Shell sd 4,239

Structural Information

Molecular Formula
C13H16ClO6P
SMILES
C/C(=C/C(=O)OCC1=CC=C(C=C1)Cl)/OP(=O)(OC)OC
InChI
InChI=1S/C13H16ClO6P/c1-10(20-21(16,17-2)18-3)8-13(15)19-9-11-4-6-12(14)7-5-11/h4-8H,9H2,1-3H3/b10-8-
InChIKey
WQDBGIDCNHONNW-NTMALXAHSA-N
Compound name
(4-chlorophenyl)methyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.0373 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.04458 169.1
[M+Na]+ 357.02652 176.6
[M-H]- 333.03002 171.9
[M+NH4]+ 352.07112 184.5
[M+K]+ 373.00046 174.8
[M+H-H2O]+ 317.03456 161.5
[M+HCOO]- 379.03550 191.6
[M+CH3COO]- 393.05115 205.5
[M+Na-2H]- 355.01197 170.0
[M]+ 334.03675 179.3
[M]- 334.03785 179.3
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

No patent data available for this compound.