CID 61834

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

Structural Information

Molecular Formula
C12H20O2
SMILES
CCCCCCCC1CC=CC(=O)O1
InChI
InChI=1S/C12H20O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h7,10-11H,2-6,8-9H2,1H3
InChIKey
XPTXKXKPWKNYKB-UHFFFAOYSA-N
Compound name
2-heptyl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

119
Patents

196.14633 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.153606 146.0
[M+Na]+ 219.135548 151.4
[M-H]- 195.139054 149.4
[M+NH4]+ 214.180153 164.3
[M+K]+ 235.109488 150.6
[M+H-H2O]+ 179.143590 140.0
[M+HCOO]- 241.144531 166.5
[M+CH3COO]- 255.160181 185.4
[M+Na-2H]- 217.120996 151.0
[M]+ 196.14578142 147.4
[M]- 196.14687858 147.4
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