CID 25201520

(4s)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one

Structural Information

Molecular Formula
C10H16O3
SMILES
CC(=C)[C@H]1CCC(OC(=O)C1)(C)O
InChI
InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10?/m0/s1
InChIKey
ZZVPZXLETLTSEB-PEHGTWAWSA-N
Compound name
(4S)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

184.10994 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.117216 132.7
[M+Na]+ 207.099158 137.1
[M-H]- 183.102664 136.5
[M+NH4]+ 202.143763 151.2
[M+K]+ 223.073098 141.0
[M+H-H2O]+ 167.107200 129.0
[M+HCOO]- 229.108141 149.6
[M+CH3COO]- 243.123791 181.8
[M+Na-2H]- 205.084606 136.8
[M]+ 184.10939142 127.7
[M]- 184.11048858 127.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.