CID 14400119

85163-16-2

Structural Information

Molecular Formula

C₁₂H₁₄O

SMILES

C1CC(=O)CC1CC2=CC=CC=C2

InChI

InChI=1S/C12H14O/c13-12-7-6-11(9-12)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2

InChIKey

NCQWDCHWURQUQD-UHFFFAOYSA-N

Compound name

3-benzylcyclopentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 174.10446 Da
Monoisotopic Mass: 2.3
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]+	175.11174	137.7
[M+Na]+	197.09368	144.4
[M-H]-	173.09718	144.2
[M+NH4]+	192.13828	159.6
[M+K]+	213.06762	141.5
[M+H-H2O]+	157.10172	131.6
[M+HCOO]-	219.10266	161.2
[M+CH3COO]-	233.11831	179.0
[M+Na-2H]-	195.07913	141.7
[M]+	174.10391	135.1
[M]-	174.10501	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe