CID 4052583

4-(2-nitro-1,1,2-trimethylbutyl)benzophenone

Structural Information

Molecular Formula

C₂₀H₂₃NO₃

SMILES

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

InChI

InChI=1S/C20H23NO3/c1-5-20(4,21(23)24)19(2,3)17-13-11-16(12-14-17)18(22)15-9-7-6-8-10-15/h6-14H,5H2,1-4H3

InChIKey

QMKCRAPASOFFPS-UHFFFAOYSA-N

Compound name

[4-(2,3-dimethyl-3-nitropentan-2-yl)phenyl]-phenylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 325.1678 Da
Monoisotopic Mass: 5.3
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]+	326.175076	177.3
[M+Na]+	348.157018	181.5
[M-H]-	324.160524	183.6
[M+NH4]+	343.201623	190.2
[M+K]+	364.130958	174.2
[M+H-H2O]+	308.165060	174.5
[M+HCOO]-	370.166001	197.0
[M+CH3COO]-	384.181651	205.1
[M+Na-2H]-	346.142466	183.9
[M]+	325.16725142	176.8
[M]-	325.16834858	176.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe