CID 76658

Methyl orsellinate

Structural Information

Molecular Formula

C₉H₁₀O₄

SMILES

CC1=CC(=CC(=C1C(=O)OC)O)O

InChI

InChI=1S/C9H10O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,10-11H,1-2H3

InChIKey

NCCWCZLEACWJIN-UHFFFAOYSA-N

Compound name

methyl 2,4-dihydroxy-6-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 27
References: 198
Patents: 182.0579 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]+	183.065176	134.7
[M+Na]+	205.047118	143.9
[M-H]-	181.050624	136.7
[M+NH4]+	200.091723	153.9
[M+K]+	221.021058	142.4
[M+H-H2O]+	165.055160	129.8
[M+HCOO]-	227.056101	156.3
[M+CH3COO]-	241.071751	177.2
[M+Na-2H]-	203.032566	138.7
[M]+	182.05735142	136.4
[M]-	182.05844858	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe