CID 3782139

3-methyl-5-propylcyclohex-2-en-1-one

Structural Information

Molecular Formula
C10H16O
SMILES
CCCC1CC(=CC(=O)C1)C
InChI
InChI=1S/C10H16O/c1-3-4-9-5-8(2)6-10(11)7-9/h6,9H,3-5,7H2,1-2H3
InChIKey
URQMEZRQHLCJKR-UHFFFAOYSA-N
Compound name
3-methyl-5-propylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

2929
Patents

152.12012 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.127396 132.4
[M+Na]+ 175.109338 139.5
[M-H]- 151.112844 135.9
[M+NH4]+ 170.153943 154.1
[M+K]+ 191.083278 137.9
[M+H-H2O]+ 135.117380 127.3
[M+HCOO]- 197.118321 154.2
[M+CH3COO]- 211.133971 178.5
[M+Na-2H]- 173.094786 136.9
[M]+ 152.11957142 131.4
[M]- 152.12066858 131.4
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