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: 10
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	137.6
[M+Na]+	215.06786	147.2
[M-H]-	191.07136	142.2
[M+NH4]+	210.11246	157.1
[M+K]+	231.04180	145.6
[M+H-H2O]+	175.07590	132.5
[M+HCOO]-	237.07684	157.0
[M+CH3COO]-	251.09249	182.9
[M+Na-2H]-	213.05331	143.9
[M]+	192.07809	138.2
[M]-	192.07919	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe