CID 519191

3-pentanone, 1-hydroxy-2,2,4-trimethyl-

Structural Information

Molecular Formula
C8H16O2
SMILES
CC(C)C(=O)C(C)(C)CO
InChI
InChI=1S/C8H16O2/c1-6(2)7(10)8(3,4)5-9/h6,9H,5H2,1-4H3
InChIKey
PYSAJDICZJMKGG-UHFFFAOYSA-N
Compound name
1-hydroxy-2,2,4-trimethylpentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

144.11504 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.12232 132.6
[M+Na]+ 167.10426 139.0
[M-H]- 143.10776 131.7
[M+NH4]+ 162.14886 153.7
[M+K]+ 183.07820 139.0
[M+H-H2O]+ 127.11230 129.0
[M+HCOO]- 189.11324 151.5
[M+CH3COO]- 203.12889 175.6
[M+Na-2H]- 165.08971 136.4
[M]+ 144.11449 133.2
[M]- 144.11559 133.2
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