CID 225147

3-hydroxy-3-methylpentan-2-one

Structural Information

Molecular Formula
C6H12O2
SMILES
CCC(C)(C(=O)C)O
InChI
InChI=1S/C6H12O2/c1-4-6(3,8)5(2)7/h8H,4H2,1-3H3
InChIKey
KHCUSEDRQWYNDS-UHFFFAOYSA-N
Compound name
3-hydroxy-3-methylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

218
Patents

116.08373 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.09101 123.6
[M+Na]+ 139.07295 131.0
[M-H]- 115.07645 123.0
[M+NH4]+ 134.11755 145.8
[M+K]+ 155.04689 131.1
[M+H-H2O]+ 99.080990 120.3
[M+HCOO]- 161.08193 144.1
[M+CH3COO]- 175.09758 168.6
[M+Na-2H]- 137.05840 129.8
[M]+ 116.08318 124.1
[M]- 116.08428 124.1
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.