CID 4647132

2-benzylcyclopentanone

Structural Information

Molecular Formula
C12H14O
SMILES
C1CC(C(=O)C1)CC2=CC=CC=C2
InChI
InChI=1S/C12H14O/c13-12-8-4-7-11(12)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
InChIKey
TVKMRMXVNWHKTF-UHFFFAOYSA-N
Compound name
2-benzylcyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

174.10446 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.111736 137.7
[M+Na]+ 197.093678 144.4
[M-H]- 173.097184 144.2
[M+NH4]+ 192.138283 159.6
[M+K]+ 213.067618 141.5
[M+H-H2O]+ 157.101720 131.6
[M+HCOO]- 219.102661 161.2
[M+CH3COO]- 233.118311 179.0
[M+Na-2H]- 195.079126 141.7
[M]+ 174.10391142 135.1
[M]- 174.10500858 135.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe