CID 10888023

2s,4r-dimethyl-5s-hexanolide

Structural Information

Molecular Formula
C8H14O2
SMILES
C[C@@H]1C[C@@H](C(=O)O[C@H]1C)C
InChI
InChI=1S/C8H14O2/c1-5-4-6(2)8(9)10-7(5)3/h5-7H,4H2,1-3H3/t5-,6+,7+/m1/s1
InChIKey
VKOQCQOCLWZTTK-VQVTYTSYSA-N
Compound name
(3S,5R,6S)-3,5,6-trimethyloxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

142.09938 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.10666 127.6
[M+Na]+ 165.08860 135.6
[M-H]- 141.09210 132.2
[M+NH4]+ 160.13320 148.7
[M+K]+ 181.06254 136.1
[M+H-H2O]+ 125.09664 123.1
[M+HCOO]- 187.09758 148.0
[M+CH3COO]- 201.11323 176.0
[M+Na-2H]- 163.07405 132.7
[M]+ 142.09883 126.9
[M]- 142.09993 126.9
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.