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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	209.11722	143.7
[M+Na]+	231.09916	157.2
[M+NH4]+	226.14376	152.6
[M+K]+	247.07310	151.3
[M-H]-	207.10266	147.5
[M+Na-2H]-	229.08461	148.3
[M]+	208.10939	146.8
[M]-	208.11049	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe