CID 115789

Shell sd-5533

Structural Information

Molecular Formula
C13H16NO8P
SMILES
COP(=O)(OC)OC(C=C)C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C13H16NO8P/c1-4-12(22-23(18,19-2)20-3)13(15)21-9-10-5-7-11(8-6-10)14(16)17/h4-8,12H,1,9H2,2-3H3
InChIKey
IBDLPCGZPBEDPH-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl 2-dimethoxyphosphoryloxybut-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.06134 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.06862 172.2
[M+Na]+ 368.05056 176.8
[M-H]- 344.05406 174.7
[M+NH4]+ 363.09516 179.6
[M+K]+ 384.02450 173.5
[M+H-H2O]+ 328.05860 167.7
[M+HCOO]- 390.05954 191.1
[M+CH3COO]- 404.07519 203.1
[M+Na-2H]- 366.03601 176.4
[M]+ 345.06079 178.4
[M]- 345.06189 178.4
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.