CID 3625573

4-(1-methyl-1-nitroethyl)benzophenone

Structural Information

Molecular Formula

C₁₆H₁₅NO₃

SMILES

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

InChI

InChI=1S/C16H15NO3/c1-16(2,17(19)20)14-10-8-13(9-11-14)15(18)12-6-4-3-5-7-12/h3-11H,1-2H3

InChIKey

ZPIBPFBKDWRMRR-UHFFFAOYSA-N

Compound name

[4-(2-nitropropan-2-yl)phenyl]-phenylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 269.1052 Da
Monoisotopic Mass: 3.6
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]+	270.112476	160.5
[M+Na]+	292.094418	166.0
[M-H]-	268.097924	167.2
[M+NH4]+	287.139023	175.5
[M+K]+	308.068358	159.0
[M+H-H2O]+	252.102460	157.7
[M+HCOO]-	314.103401	183.1
[M+CH3COO]-	328.119051	192.7
[M+Na-2H]-	290.079866	167.6
[M]+	269.10465142	159.1
[M]-	269.10574858	159.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.