CID 85996

2h-pyran-2-one, 6-butyl-5,6-dihydro-

Structural Information

Molecular Formula
C9H14O2
SMILES
CCCCC1CC=CC(=O)O1
InChI
InChI=1S/C9H14O2/c1-2-3-5-8-6-4-7-9(10)11-8/h4,7-8H,2-3,5-6H2,1H3
InChIKey
FZGRTOXOBUQQAD-UHFFFAOYSA-N
Compound name
2-butyl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

154.09938 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.10666 131.9
[M+Na]+ 177.08860 138.5
[M-H]- 153.09210 135.8
[M+NH4]+ 172.13320 151.9
[M+K]+ 193.06254 138.6
[M+H-H2O]+ 137.09664 126.5
[M+HCOO]- 199.09758 153.4
[M+CH3COO]- 213.11323 176.3
[M+Na-2H]- 175.07405 138.6
[M]+ 154.09883 132.2
[M]- 154.09993 132.2
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