CID 540316

2,3,5,6,8,8a-hexahydro-2,5,5,8a-tetramethyl-7h-1-benzopyran-7-one

Structural Information

Molecular Formula
C13H20O2
SMILES
CC1CC=C2C(CC(=O)CC2(O1)C)(C)C
InChI
InChI=1S/C13H20O2/c1-9-5-6-11-12(2,3)7-10(14)8-13(11,4)15-9/h6,9H,5,7-8H2,1-4H3
InChIKey
PYUYJSFTZPYHDW-UHFFFAOYSA-N
Compound name
2,5,5,8a-tetramethyl-2,3,6,8-tetrahydrochromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

208.14633 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.153606 144.0
[M+Na]+ 231.135548 152.2
[M-H]- 207.139054 149.3
[M+NH4]+ 226.180153 167.3
[M+K]+ 247.109488 151.4
[M+H-H2O]+ 191.143590 139.5
[M+HCOO]- 253.144531 161.0
[M+CH3COO]- 267.160181 188.2
[M+Na-2H]- 229.120996 150.7
[M]+ 208.14578142 143.1
[M]- 208.14687858 143.1
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