CID 6434819

Shell sd-6931

Structural Information

Molecular Formula
C14H18NO8P
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])COC(=O)/C=C(/C)\OP(=O)(OC)OC
InChI
InChI=1S/C14H18NO8P/c1-10-5-6-13(15(17)18)8-12(10)9-22-14(16)7-11(2)23-24(19,20-3)21-4/h5-8H,9H2,1-4H3/b11-7-
InChIKey
CPUQGBCWXDZNIZ-XFFZJAGNSA-N
Compound name
(2-methyl-5-nitrophenyl)methyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.077 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.08428 176.3
[M+Na]+ 382.06622 181.4
[M-H]- 358.06972 177.9
[M+NH4]+ 377.11082 185.5
[M+K]+ 398.04016 178.0
[M+H-H2O]+ 342.07426 171.9
[M+HCOO]- 404.07520 196.7
[M+CH3COO]- 418.09085 206.6
[M+Na-2H]- 380.05167 179.5
[M]+ 359.07645 172.5
[M]- 359.07755 172.5
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.