CID 6451916

42771-77-7

Structural Information

Molecular Formula

C₁₄H₁₁NO₃

SMILES

CC(=O)C1=CC(=C(C=C1)C2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C14H11NO3/c1-10(16)12-7-8-13(14(9-12)15(17)18)11-5-3-2-4-6-11/h2-9H,1H3

InChIKey

RYDDNTFGUBVICV-UHFFFAOYSA-N

Compound name

1-(3-nitro-4-phenylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 241.0739 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	242.081176	151.8
[M+Na]+	264.063118	158.7
[M-H]-	240.066624	158.9
[M+NH4]+	259.107723	168.2
[M+K]+	280.037058	151.7
[M+H-H2O]+	224.071160	149.0
[M+HCOO]-	286.072101	176.7
[M+CH3COO]-	300.087751	187.6
[M+Na-2H]-	262.048566	158.1
[M]+	241.07335142	150.7
[M]-	241.07444858	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe