CID 12742959

Octahydro-5,5,8a-trimethyl-2h-1-benzopyran-2-one

Structural Information

Molecular Formula
C12H20O2
SMILES
CC1(CCCC2(C1CCC(=O)O2)C)C
InChI
InChI=1S/C12H20O2/c1-11(2)7-4-8-12(3)9(11)5-6-10(13)14-12/h9H,4-8H2,1-3H3
InChIKey
SHICNVFFVVSNLW-UHFFFAOYSA-N
Compound name
5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.14633 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.153606 142.6
[M+Na]+ 219.135548 149.2
[M-H]- 195.139054 147.2
[M+NH4]+ 214.180153 165.8
[M+K]+ 235.109488 148.7
[M+H-H2O]+ 179.143590 137.9
[M+HCOO]- 241.144531 158.4
[M+CH3COO]- 255.160181 184.4
[M+Na-2H]- 217.120996 149.3
[M]+ 196.14578142 139.4
[M]- 196.14687858 139.4
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.