CID 6437896

Shell sd-5090

Structural Information

Molecular Formula
C16H22ClO6P
SMILES
CCOP(=O)(OCC)O/C(=C/C(=O)OC(C)C1=CC=C(C=C1)Cl)/C
InChI
InChI=1S/C16H22ClO6P/c1-5-20-24(19,21-6-2)23-12(3)11-16(18)22-13(4)14-7-9-15(17)10-8-14/h7-11,13H,5-6H2,1-4H3/b12-11+
InChIKey
WASLFDSYWUFIEF-VAWYXSNFSA-N
Compound name
1-(4-chlorophenyl)ethyl (E)-3-diethoxyphosphoryloxybut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.08426 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.09154 182.7
[M+Na]+ 399.07348 188.6
[M-H]- 375.07698 185.0
[M+NH4]+ 394.11808 196.3
[M+K]+ 415.04742 186.7
[M+H-H2O]+ 359.08152 174.8
[M+HCOO]- 421.08246 203.3
[M+CH3COO]- 435.09811 215.2
[M+Na-2H]- 397.05893 180.9
[M]+ 376.08371 193.4
[M]- 376.08481 193.4
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.