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]+ 185.11722 132.7
[M+Na]+ 207.09916 137.1
[M-H]- 183.10266 136.5
[M+NH4]+ 202.14376 151.2
[M+K]+ 223.07310 141.0
[M+H-H2O]+ 167.10720 129.0
[M+HCOO]- 229.10814 149.6
[M+CH3COO]- 243.12379 181.8
[M+Na-2H]- 205.08461 136.8
[M]+ 184.10939 127.7
[M]- 184.11049 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.