CID 103402

2,2,5-trimethyl-5-pentylcyclopentanone

Structural Information

Molecular Formula
C13H24O
SMILES
CCCCCC1(CCC(C1=O)(C)C)C
InChI
InChI=1S/C13H24O/c1-5-6-7-8-13(4)10-9-12(2,3)11(13)14/h5-10H2,1-4H3
InChIKey
PUKWIVZFEZFVAT-UHFFFAOYSA-N
Compound name
2,2,5-trimethyl-5-pentylcyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

4108
Patents

196.18271 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.18999 144.4
[M+Na]+ 219.17193 152.1
[M-H]- 195.17543 148.0
[M+NH4]+ 214.21653 170.2
[M+K]+ 235.14587 150.0
[M+H-H2O]+ 179.17997 141.2
[M+HCOO]- 241.18091 166.0
[M+CH3COO]- 255.19656 187.0
[M+Na-2H]- 217.15738 147.8
[M]+ 196.18216 145.8
[M]- 196.18326 145.8
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