CID 142747

3'-nitrobutyrophenone

Structural Information

Molecular Formula

C₁₀H₁₁NO₃

SMILES

CCCC(=O)C1=CC(=CC=C1)[N+](=O)[O-]

InChI

InChI=1S/C10H11NO3/c1-2-4-10(12)8-5-3-6-9(7-8)11(13)14/h3,5-7H,2,4H2,1H3

InChIKey

HJLRYDBRORTQIU-UHFFFAOYSA-N

Compound name

1-(3-nitrophenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 193.0739 Da
Monoisotopic Mass: 2.2
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]+	194.081176	140.3
[M+Na]+	216.063118	147.1
[M-H]-	192.066624	144.1
[M+NH4]+	211.107723	159.0
[M+K]+	232.037058	141.6
[M+H-H2O]+	176.071160	139.0
[M+HCOO]-	238.072101	165.2
[M+CH3COO]-	252.087751	178.6
[M+Na-2H]-	214.048566	146.8
[M]+	193.07335142	140.0
[M]-	193.07444858	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe