CID 50969

3,7-dimethyl-8-hydroxy-6-methoxyisochroman

Structural Information

Molecular Formula
C12H16O3
SMILES
CC1CC2=CC(=C(C(=C2CO1)O)C)OC
InChI
InChI=1S/C12H16O3/c1-7-4-9-5-11(14-3)8(2)12(13)10(9)6-15-7/h5,7,13H,4,6H2,1-3H3
InChIKey
OQMJILQCXYKZEM-UHFFFAOYSA-N
Compound name
6-methoxy-3,7-dimethyl-3,4-dihydro-1H-isochromen-8-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2
Patents

208.10994 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 143.9
[M+Na]+ 231.09916 152.7
[M-H]- 207.10266 148.3
[M+NH4]+ 226.14376 162.8
[M+K]+ 247.07310 151.6
[M+H-H2O]+ 191.10720 138.4
[M+HCOO]- 253.10814 162.7
[M+CH3COO]- 267.12379 186.8
[M+Na-2H]- 229.08461 149.6
[M]+ 208.10939 145.5
[M]- 208.11049 145.5
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