CID 539850

Octahydro-2,5,5,8a-tetramethyl-7h-1-benzopyran-7-one

Structural Information

Molecular Formula
C13H22O2
SMILES
CC1CCC2C(CC(=O)CC2(O1)C)(C)C
InChI
InChI=1S/C13H22O2/c1-9-5-6-11-12(2,3)7-10(14)8-13(11,4)15-9/h9,11H,5-8H2,1-4H3
InChIKey
VXIZSNZJQJVFMK-UHFFFAOYSA-N
Compound name
2,5,5,8a-tetramethyl-2,3,4,4a,6,8-hexahydrochromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

210.16199 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.169266 145.8
[M+Na]+ 233.151208 152.9
[M-H]- 209.154714 150.6
[M+NH4]+ 228.195813 168.9
[M+K]+ 249.125148 152.3
[M+H-H2O]+ 193.159250 141.4
[M+HCOO]- 255.160191 161.3
[M+CH3COO]- 269.175841 188.6
[M+Na-2H]- 231.136656 151.5
[M]+ 210.16144142 143.4
[M]- 210.16253858 143.4
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