CID 13482991

Octahydro-1h-2-benzopyran-6-one

Structural Information

Molecular Formula
C9H14O2
SMILES
C1CC(=O)CC2C1COCC2
InChI
InChI=1S/C9H14O2/c10-9-2-1-8-6-11-4-3-7(8)5-9/h7-8H,1-6H2
InChIKey
HIQCTGKUEAWDON-UHFFFAOYSA-N
Compound name
1,3,4,4a,5,7,8,8a-octahydroisochromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

154.09938 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.106656 130.5
[M+Na]+ 177.088598 135.4
[M-H]- 153.092104 134.6
[M+NH4]+ 172.133203 151.0
[M+K]+ 193.062538 135.2
[M+H-H2O]+ 137.096640 125.0
[M+HCOO]- 199.097581 147.5
[M+CH3COO]- 213.113231 174.9
[M+Na-2H]- 175.074046 137.3
[M]+ 154.09883142 125.2
[M]- 154.09992858 125.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.