CID 10035470

7-methylmellein

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

CC1CC2=C(C(=C(C=C2)C)O)C(=O)O1

InChI

InChI=1S/C11H12O3/c1-6-3-4-8-5-7(2)14-11(13)9(8)10(6)12/h3-4,7,12H,5H2,1-2H3

InChIKey

SLYRNFYMGDTQEZ-UHFFFAOYSA-N

Compound name

8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 192.07864 Da
Monoisotopic Mass: 2.8
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]+	193.08592	138.3
[M+Na]+	215.06786	152.1
[M+NH4]+	210.11246	147.1
[M+K]+	231.04180	146.3
[M-H]-	191.07136	141.8
[M+Na-2H]-	213.05331	143.0
[M]+	192.07809	141.3
[M]-	192.07919	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe