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

103
Patents

174.10446 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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