CID 443168

(4r,7r)-4-isopropenyl-7-methyloxepan-2-one

Structural Information

Molecular Formula
C10H16O2
SMILES
C[C@@H]1CC[C@H](CC(=O)O1)C(=C)C
InChI
InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1
InChIKey
DNWZWUWUDAGNJB-RKDXNWHRSA-N
Compound name
(4R,7R)-7-methyl-4-prop-1-en-2-yloxepan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

25
Patents

168.11504 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.12232 129.5
[M+Na]+ 191.10426 133.6
[M-H]- 167.10776 134.4
[M+NH4]+ 186.14886 147.5
[M+K]+ 207.07820 137.8
[M+H-H2O]+ 151.11230 125.2
[M+HCOO]- 213.11324 147.7
[M+CH3COO]- 227.12889 182.7
[M+Na-2H]- 189.08971 132.9
[M]+ 168.11449 124.6
[M]- 168.11559 124.6
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

No patent data available for this compound.