CID 119674

Magnolan

Structural Information

Molecular Formula
C13H16O2
SMILES
CC1C2CC3=CC=CC=C3C2OC(O1)C
InChI
InChI=1S/C13H16O2/c1-8-12-7-10-5-3-4-6-11(10)13(12)15-9(2)14-8/h3-6,8-9,12-13H,7H2,1-2H3
InChIKey
SHWFPOIJJLMZKA-UHFFFAOYSA-N
Compound name
2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

1779
Patents

204.11504 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.122316 143.2
[M+Na]+ 227.104258 151.6
[M-H]- 203.107764 149.8
[M+NH4]+ 222.148863 164.0
[M+K]+ 243.078198 150.7
[M+H-H2O]+ 187.112300 138.3
[M+HCOO]- 249.113241 161.1
[M+CH3COO]- 263.128891 156.9
[M+Na-2H]- 225.089706 149.3
[M]+ 204.11449142 143.7
[M]- 204.11558858 143.7
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