CID 212595

24589-99-9

Structural Information

Molecular Formula

C₉H₈O₄

SMILES

COC(=O)C1=CC(=C(C=C1)O)C=O

InChI

InChI=1S/C9H8O4/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-5,11H,1H3

InChIKey

ADSJCWKOKYOJSZ-UHFFFAOYSA-N

Compound name

methyl 3-formyl-4-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 429
Patents: 180.04225 Da
Monoisotopic Mass: 1.4
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]+	181.049526	133.1
[M+Na]+	203.031468	142.2
[M-H]-	179.034974	136.2
[M+NH4]+	198.076073	152.8
[M+K]+	219.005408	140.9
[M+H-H2O]+	163.039510	127.8
[M+HCOO]-	225.040451	156.5
[M+CH3COO]-	239.056101	177.6
[M+Na-2H]-	201.016916	138.4
[M]+	180.04170142	135.6
[M]-	180.04279858	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe