CID 10953466

5-oxohexanal

Structural Information

Molecular Formula
C6H10O2
SMILES
CC(=O)CCCC=O
InChI
InChI=1S/C6H10O2/c1-6(8)4-2-3-5-7/h5H,2-4H2,1H3
InChIKey
UCAQDIQSNVAWBD-UHFFFAOYSA-N
Compound name
5-oxohexanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

900
Patents

114.06808 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.07536 121.7
[M+Na]+ 137.05730 129.4
[M-H]- 113.06080 122.2
[M+NH4]+ 132.10190 144.5
[M+K]+ 153.03124 129.4
[M+H-H2O]+ 97.065340 117.5
[M+HCOO]- 159.06628 145.5
[M+CH3COO]- 173.08193 170.1
[M+Na-2H]- 135.04275 127.8
[M]+ 114.06753 123.9
[M]- 114.06863 123.9
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