CID 95609

4-hydroxyhexan-3-one

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

7
References

583
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 124.5
[M+Na]+ 139.07295 134.0
[M+NH4]+ 134.11755 131.9
[M+K]+ 155.04689 129.9
[M-H]- 115.07645 122.9
[M+Na-2H]- 137.05840 127.3
[M]+ 116.08318 125.1
[M]- 116.08428 125.1
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