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

19
Patents

168.11504 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.122316 129.5
[M+Na]+ 191.104258 133.6
[M-H]- 167.107764 134.4
[M+NH4]+ 186.148863 147.5
[M+K]+ 207.078198 137.8
[M+H-H2O]+ 151.112300 125.2
[M+HCOO]- 213.113241 147.7
[M+CH3COO]- 227.128891 182.7
[M+Na-2H]- 189.089706 132.9
[M]+ 168.11449142 124.6
[M]- 168.11558858 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.