CID 6987

Piperitone

Structural Information

Molecular Formula
C10H16O
SMILES
CC1=CC(=O)C(CC1)C(C)C
InChI
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3
InChIKey
YSTPAHQEHQSRJD-UHFFFAOYSA-N
Compound name
3-methyl-6-propan-2-ylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

78
References

6313
Patents

152.12012 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.127396 132.3
[M+Na]+ 175.109338 139.2
[M-H]- 151.112844 136.0
[M+NH4]+ 170.153943 154.0
[M+K]+ 191.083278 138.1
[M+H-H2O]+ 135.117380 127.4
[M+HCOO]- 197.118321 153.2
[M+CH3COO]- 211.133971 179.4
[M+Na-2H]- 173.094786 135.6
[M]+ 152.11957142 130.7
[M]- 152.12066858 130.7
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