CID 114453

3-methyl-2-pentylcyclopentan-1-one

Structural Information

Molecular Formula
C11H20O
SMILES
CCCCCC1C(CCC1=O)C
InChI
InChI=1S/C11H20O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h9-10H,3-8H2,1-2H3
InChIKey
ZISGOYMWXFOWAM-UHFFFAOYSA-N
Compound name
3-methyl-2-pentylcyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1161
Patents

168.15141 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.158686 140.3
[M+Na]+ 191.140628 146.9
[M-H]- 167.144134 143.4
[M+NH4]+ 186.185233 163.0
[M+K]+ 207.114568 145.0
[M+H-H2O]+ 151.148670 135.3
[M+HCOO]- 213.149611 162.3
[M+CH3COO]- 227.165261 181.7
[M+Na-2H]- 189.126076 141.9
[M]+ 168.15086142 140.2
[M]- 168.15195858 140.2
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