CID 10534862

Isopulegone

Structural Information

Molecular Formula
C10H16O
SMILES
C[C@@H]1CC[C@H](C(=O)C1)C(=C)C
InChI
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1
InChIKey
RMIANEGNSBUGDJ-BDAKNGLRSA-N
Compound name
trans-(2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

189
References

464
Patents

152.12012 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.127396 132.8
[M+Na]+ 175.109338 138.9
[M-H]- 151.112844 136.1
[M+NH4]+ 170.153943 154.2
[M+K]+ 191.083278 137.4
[M+H-H2O]+ 135.117380 128.0
[M+HCOO]- 197.118321 152.3
[M+CH3COO]- 211.133971 178.8
[M+Na-2H]- 173.094786 135.1
[M]+ 152.11957142 129.0
[M]- 152.12066858 129.0
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