CID 5321925

Theaspirone a

Structural Information

Molecular Formula
C13H20O2
SMILES
CC1CCC2(O1)C(=CC(=O)CC2(C)C)C
InChI
InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3
InChIKey
AXQMCYYCOKLZPP-UHFFFAOYSA-N
Compound name
2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

82
Patents

208.14633 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.153606 143.7
[M+Na]+ 231.135548 152.4
[M-H]- 207.139054 150.5
[M+NH4]+ 226.180153 168.1
[M+K]+ 247.109488 151.3
[M+H-H2O]+ 191.143590 139.9
[M+HCOO]- 253.144531 163.2
[M+CH3COO]- 267.160181 186.6
[M+Na-2H]- 229.120996 148.1
[M]+ 208.14578142 142.9
[M]- 208.14687858 142.9
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