CID 6085847

331461-77-9

Structural Information

Molecular Formula
C17H13NO6
SMILES
COC(=O)/C=C/C1=CC=C(C=C1)OC(=O)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H13NO6/c1-23-16(19)10-7-12-5-8-15(9-6-12)24-17(20)13-3-2-4-14(11-13)18(21)22/h2-11H,1H3/b10-7+
InChIKey
XOUPJMXKXKCUBK-JXMROGBWSA-N
Compound name
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.07428 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.08156 171.6
[M+Na]+ 350.06350 184.6
[M+NH4]+ 345.10810 177.1
[M+K]+ 366.03744 181.6
[M-H]- 326.06700 174.9
[M+Na-2H]- 348.04895 178.0
[M]+ 327.07373 174.0
[M]- 327.07483 174.0
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.