CID 89466

21197-51-3

Structural Information

Molecular Formula
C13H22O2
SMILES
CC(C)(C)C1CCC2C(C1)CCC(=O)O2
InChI
InChI=1S/C13H22O2/c1-13(2,3)10-5-6-11-9(8-10)4-7-12(14)15-11/h9-11H,4-8H2,1-3H3
InChIKey
IPKVISRDFCIXEA-UHFFFAOYSA-N
Compound name
6-tert-butyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.16199 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.169266 148.5
[M+Na]+ 233.151208 153.2
[M-H]- 209.154714 152.5
[M+NH4]+ 228.195813 167.3
[M+K]+ 249.125148 152.5
[M+H-H2O]+ 193.159250 143.3
[M+HCOO]- 255.160191 162.5
[M+CH3COO]- 269.175841 187.9
[M+Na-2H]- 231.136656 153.3
[M]+ 210.16144142 144.5
[M]- 210.16253858 144.5
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.