CID 11265720

1-[3-nitro-4-(phenylmethoxy)phenyl]ethanone

Structural Information

Molecular Formula
C15H13NO4
SMILES
CC(=O)C1=CC(=C(C=C1)OCC2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H13NO4/c1-11(17)13-7-8-15(14(9-13)16(18)19)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKey
OWKGFSOHSDMRJL-UHFFFAOYSA-N
Compound name
1-(3-nitro-4-phenylmethoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

271.08447 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.09175 160.1
[M+Na]+ 294.07369 166.3
[M-H]- 270.07719 166.9
[M+NH4]+ 289.11829 175.1
[M+K]+ 310.04763 159.6
[M+H-H2O]+ 254.08173 156.8
[M+HCOO]- 316.08267 184.7
[M+CH3COO]- 330.09832 192.7
[M+Na-2H]- 292.05914 165.9
[M]+ 271.08392 160.6
[M]- 271.08502 160.6
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.