CID 124512574

Chebi:195449

Structural Information

Molecular Formula
C6H12O2
SMILES
CC[C@H](C)C(=O)CO
InChI
InChI=1S/C6H12O2/c1-3-5(2)6(8)4-7/h5,7H,3-4H2,1-2H3/t5-/m0/s1
InChIKey
FBLPDPUHAXQBLV-YFKPBYRVSA-N
Compound name
(3S)-1-hydroxy-3-methylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

116.08373 Da
Monoisotopic Mass

0.7
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.