CID 9898802

5-hexynal

Structural Information

Molecular Formula
C6H8O
SMILES
C#CCCCC=O
InChI
InChI=1S/C6H8O/c1-2-3-4-5-6-7/h1,6H,3-5H2
InChIKey
JIBLCOIURXDOGU-UHFFFAOYSA-N
Compound name
hex-5-ynal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

331
Patents

96.05752 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.064796 118.2
[M+Na]+ 119.04674 129.3
[M+NH4]+ 114.09134 123.1
[M+K]+ 135.02068 120.4
[M-H]- 95.050244 110.3
[M+Na-2H]- 117.03219 120.3
[M]+ 96.056971 116.6
[M]- 96.058069 116.6
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