CID 3019879

3-(hydroxymethyl)-6-methylhept-5-en-2-one

Structural Information

Molecular Formula
C9H16O2
SMILES
CC(=CCC(CO)C(=O)C)C
InChI
InChI=1S/C9H16O2/c1-7(2)4-5-9(6-10)8(3)11/h4,9-10H,5-6H2,1-3H3
InChIKey
PPCMMWNYVCONPO-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)-6-methylhept-5-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.11504 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.122316 137.2
[M+Na]+ 179.104258 142.8
[M-H]- 155.107764 135.9
[M+NH4]+ 174.148863 157.5
[M+K]+ 195.078198 142.0
[M+H-H2O]+ 139.112300 132.8
[M+HCOO]- 201.113241 156.5
[M+CH3COO]- 215.128891 177.6
[M+Na-2H]- 177.089706 138.4
[M]+ 156.11449142 137.2
[M]- 156.11558858 137.2
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.