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]+ 155.10666 130.5
[M+Na]+ 177.08860 135.4
[M-H]- 153.09210 134.6
[M+NH4]+ 172.13320 151.0
[M+K]+ 193.06254 135.2
[M+H-H2O]+ 137.09664 125.0
[M+HCOO]- 199.09758 147.5
[M+CH3COO]- 213.11323 174.9
[M+Na-2H]- 175.07405 137.3
[M]+ 154.09883 125.2
[M]- 154.09993 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.