CID 96399

50664-71-6

Structural Information

Molecular Formula

C₁₂H₁₄O

SMILES

CCC1=CC=C(C=C1)C(=O)C2CC2

InChI

InChI=1S/C12H14O/c1-2-9-3-5-10(6-4-9)12(13)11-7-8-11/h3-6,11H,2,7-8H2,1H3

InChIKey

DNNQUDHIAKQKFH-UHFFFAOYSA-N

Compound name

cyclopropyl-(4-ethylphenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 174.10446 Da
Monoisotopic Mass: 2.9
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]+	175.111736	135.7
[M+Na]+	197.093678	144.7
[M-H]-	173.097184	143.4
[M+NH4]+	192.138283	151.3
[M+K]+	213.067618	141.8
[M+H-H2O]+	157.101720	129.2
[M+HCOO]-	219.102661	159.4
[M+CH3COO]-	233.118311	185.3
[M+Na-2H]-	195.079126	141.2
[M]+	174.10391142	138.3
[M]-	174.10500858	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe