CID 161588

3-pentanone, 1-hydroxy-2-methyl-

Structural Information

Molecular Formula
C6H12O2
SMILES
CCC(=O)C(C)CO
InChI
InChI=1S/C6H12O2/c1-3-6(8)5(2)4-7/h5,7H,3-4H2,1-2H3
InChIKey
JYEMLYGXHDIVRA-UHFFFAOYSA-N
Compound name
1-hydroxy-2-methylpentan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

62
Patents

116.08373 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.09101 124.6
[M+Na]+ 139.07295 131.3
[M-H]- 115.07645 123.7
[M+NH4]+ 134.11755 146.6
[M+K]+ 155.04689 131.4
[M+H-H2O]+ 99.080990 120.6
[M+HCOO]- 161.08193 145.6
[M+CH3COO]- 175.09758 169.2
[M+Na-2H]- 137.05840 128.7
[M]+ 116.08318 124.9
[M]- 116.08428 124.9
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