CID 5362561

3-(hydroxymethyl)heptan-2-one

Structural Information

Molecular Formula
C8H16O2
SMILES
CCCCC(CO)C(=O)C
InChI
InChI=1S/C8H16O2/c1-3-4-5-8(6-9)7(2)10/h8-9H,3-6H2,1-2H3
InChIKey
MHOXVRWQBOAOAU-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)heptan-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

91
Patents

144.11504 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.122316 134.0
[M+Na]+ 167.104258 139.9
[M-H]- 143.107764 132.7
[M+NH4]+ 162.148863 154.9
[M+K]+ 183.078198 139.5
[M+H-H2O]+ 127.112300 129.6
[M+HCOO]- 189.113241 154.4
[M+CH3COO]- 203.128891 175.3
[M+Na-2H]- 165.089706 137.0
[M]+ 144.11449142 135.1
[M]- 144.11558858 135.1
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