CID 11815386

3-hydroxy-5-methyl-2-hexanone

Structural Information

Molecular Formula
C7H14O2
SMILES
CC(C)CC(C(=O)C)O
InChI
InChI=1S/C7H14O2/c1-5(2)4-7(9)6(3)8/h5,7,9H,4H2,1-3H3
InChIKey
LZDPYURTPRCDJG-UHFFFAOYSA-N
Compound name
3-hydroxy-5-methylhexan-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

219
Patents

130.09938 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.10666 129.3
[M+Na]+ 153.08860 135.3
[M-H]- 129.09210 128.3
[M+NH4]+ 148.13320 150.6
[M+K]+ 169.06254 135.7
[M+H-H2O]+ 113.09664 125.1
[M+HCOO]- 175.09758 149.0
[M+CH3COO]- 189.11323 173.2
[M+Na-2H]- 151.07405 131.6
[M]+ 130.09883 129.3
[M]- 130.09993 129.3
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

patents stripe