CID 12733589

36802-01-4

Structural Information

Molecular Formula

C₇H₈O₄

SMILES

COC(=O)C1=CC=C(O1)CO

InChI

InChI=1S/C7H8O4/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3,8H,4H2,1H3

InChIKey

GCVVHNKBMLQFCY-UHFFFAOYSA-N

Compound name

methyl 5-(hydroxymethyl)furan-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 133
Patents: 156.04225 Da
Monoisotopic Mass: 0.3
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]+	157.04953	128.4
[M+Na]+	179.03147	137.1
[M-H]-	155.03497	131.9
[M+NH4]+	174.07607	149.4
[M+K]+	195.00541	137.8
[M+H-H2O]+	139.03951	123.8
[M+HCOO]-	201.04045	152.1
[M+CH3COO]-	215.05610	171.2
[M+Na-2H]-	177.01692	134.2
[M]+	156.04170	131.8
[M]-	156.04280	131.8

Literature stripe

literature stripe

Patent stripe

patents stripe