CID 6434818

Shell sd-6838

Structural Information

Molecular Formula
C14H18NO8P
SMILES
CC(C1=CC(=CC=C1)[N+](=O)[O-])OC(=O)/C=C(/C)\OP(=O)(OC)OC
InChI
InChI=1S/C14H18NO8P/c1-10(23-24(19,20-3)21-4)8-14(16)22-11(2)12-6-5-7-13(9-12)15(17)18/h5-9,11H,1-4H3/b10-8-
InChIKey
NKBJXXXGNDOQSJ-NTMALXAHSA-N
Compound name
1-(3-nitrophenyl)ethyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.077 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.08428 176.2
[M+Na]+ 382.06622 180.2
[M-H]- 358.06972 176.6
[M+NH4]+ 377.11082 184.6
[M+K]+ 398.04016 177.3
[M+H-H2O]+ 342.07426 171.8
[M+HCOO]- 404.07520 191.9
[M+CH3COO]- 418.09085 206.0
[M+Na-2H]- 380.05167 178.8
[M]+ 359.07645 170.5
[M]- 359.07755 170.5
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.