CID 162030

3-(2-oxopropyl)-2-pentylcyclopentanone

Structural Information

Molecular Formula
C13H22O2
SMILES
CCCCCC1C(CCC1=O)CC(=O)C
InChI
InChI=1S/C13H22O2/c1-3-4-5-6-12-11(9-10(2)14)7-8-13(12)15/h11-12H,3-9H2,1-2H3
InChIKey
PMVDYAQAPLAXSY-UHFFFAOYSA-N
Compound name
3-(2-oxopropyl)-2-pentylcyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

121
Patents

210.16199 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.16927 151.6
[M+Na]+ 233.15121 157.3
[M-H]- 209.15471 154.4
[M+NH4]+ 228.19581 172.4
[M+K]+ 249.12515 155.2
[M+H-H2O]+ 193.15925 146.2
[M+HCOO]- 255.16019 172.4
[M+CH3COO]- 269.17584 189.7
[M+Na-2H]- 231.13666 150.9
[M]+ 210.16144 152.3
[M]- 210.16254 152.3
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