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
6
Annotation Hits

7
References

663
Patents

116.08373 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.091006 124.6
[M+Na]+ 139.072948 131.3
[M-H]- 115.076454 123.7
[M+NH4]+ 134.117553 146.6
[M+K]+ 155.046888 131.4
[M+H-H2O]+ 99.080990 120.6
[M+HCOO]- 161.081931 145.6
[M+CH3COO]- 175.097581 169.2
[M+Na-2H]- 137.058396 128.7
[M]+ 116.08318142 124.9
[M]- 116.08427858 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