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]+ 272.091746 160.1
[M+Na]+ 294.073688 166.3
[M-H]- 270.077194 166.9
[M+NH4]+ 289.118293 175.1
[M+K]+ 310.047628 159.6
[M+H-H2O]+ 254.081730 156.8
[M+HCOO]- 316.082671 184.7
[M+CH3COO]- 330.098321 192.7
[M+Na-2H]- 292.059136 165.9
[M]+ 271.08392142 160.6
[M]- 271.08501858 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

literature stripe

Patent stripe

patents stripe