CID 12556904

1-hydroxyhexan-2-one

Structural Information

Molecular Formula
C6H12O2
SMILES
CCCCC(=O)CO
InChI
InChI=1S/C6H12O2/c1-2-3-4-6(8)5-7/h7H,2-5H2,1H3
InChIKey
FDJJNIXWMAWMBP-UHFFFAOYSA-N
Compound name
1-hydroxyhexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

372
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 124.4
[M+Na]+ 139.07295 131.3
[M-H]- 115.07645 123.4
[M+NH4]+ 134.11755 146.5
[M+K]+ 155.04689 131.0
[M+H-H2O]+ 99.080990 120.3
[M+HCOO]- 161.08193 146.4
[M+CH3COO]- 175.09758 168.3
[M+Na-2H]- 137.05840 129.8
[M]+ 116.08318 125.4
[M]- 116.08428 125.4
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