CID 10080866

3-methyl-3-phenylcyclopentan-1-one

Structural Information

Molecular Formula
C12H14O
SMILES
CC1(CCC(=O)C1)C2=CC=CC=C2
InChI
InChI=1S/C12H14O/c1-12(8-7-11(13)9-12)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKey
RGOAWKBPBSKZML-UHFFFAOYSA-N
Compound name
3-methyl-3-phenylcyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

174.10446 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.11174 137.4
[M+Na]+ 197.09368 145.1
[M-H]- 173.09718 144.3
[M+NH4]+ 192.13828 161.3
[M+K]+ 213.06762 142.3
[M+H-H2O]+ 157.10172 131.9
[M+HCOO]- 219.10266 160.9
[M+CH3COO]- 233.11831 178.5
[M+Na-2H]- 195.07913 142.5
[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