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 173.5
[M+Na]+ 350.06350 178.8
[M-H]- 326.06700 180.1
[M+NH4]+ 345.10810 185.9
[M+K]+ 366.03744 172.4
[M+H-H2O]+ 310.07154 169.5
[M+HCOO]- 372.07248 197.1
[M+CH3COO]- 386.08813 199.8
[M+Na-2H]- 348.04895 177.5
[M]+ 327.07373 175.0
[M]- 327.07483 175.0
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.