CID 86720771

1411993-59-3

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

CC1=CC(=CC(=C1O)C=O)C(=O)OC

InChI

InChI=1S/C10H10O4/c1-6-3-7(10(13)14-2)4-8(5-11)9(6)12/h3-5,12H,1-2H3

InChIKey

LIAMCVSKVPDCAT-UHFFFAOYSA-N

Compound name

methyl 3-formyl-4-hydroxy-5-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 194.0579 Da
Monoisotopic Mass: 1.8
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]+	195.065176	136.8
[M+Na]+	217.047118	146.4
[M-H]-	193.050624	140.1
[M+NH4]+	212.091723	156.3
[M+K]+	233.021058	144.9
[M+H-H2O]+	177.055160	131.7
[M+HCOO]-	239.056101	159.9
[M+CH3COO]-	253.071751	181.9
[M+Na-2H]-	215.032566	140.9
[M]+	194.05735142	140.1
[M]-	194.05844858	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe