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]+ 328.081556 173.5
[M+Na]+ 350.063498 178.8
[M-H]- 326.067004 180.1
[M+NH4]+ 345.108103 185.9
[M+K]+ 366.037438 172.4
[M+H-H2O]+ 310.071540 169.5
[M+HCOO]- 372.072481 197.1
[M+CH3COO]- 386.088131 199.8
[M+Na-2H]- 348.048946 177.5
[M]+ 327.07373142 175.0
[M]- 327.07482858 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.