CID 12525281

5-hydroxy-5-methylheptan-3-one

Structural Information

Molecular Formula
C8H16O2
SMILES
CCC(=O)CC(C)(CC)O
InChI
InChI=1S/C8H16O2/c1-4-7(9)6-8(3,10)5-2/h10H,4-6H2,1-3H3
InChIKey
NGVUNKBOBWPIOQ-UHFFFAOYSA-N
Compound name
5-hydroxy-5-methylheptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

144.11504 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.12232 133.1
[M+Na]+ 167.10426 139.6
[M-H]- 143.10776 132.0
[M+NH4]+ 162.14886 154.2
[M+K]+ 183.07820 139.2
[M+H-H2O]+ 127.11230 129.3
[M+HCOO]- 189.11324 152.9
[M+CH3COO]- 203.12889 174.7
[M+Na-2H]- 165.08971 138.1
[M]+ 144.11449 134.3
[M]- 144.11559 134.3
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