CID 244756

2-methyl-3-furoic acid

Structural Information

Molecular Formula

C₆H₆O₃

SMILES

CC1=C(C=CO1)C(=O)O

InChI

InChI=1S/C6H6O3/c1-4-5(6(7)8)2-3-9-4/h2-3H,1H3,(H,7,8)

InChIKey

CFGQZVOVFIZRMN-UHFFFAOYSA-N

Compound name

2-methylfuran-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 707
Patents: 126.03169 Da
Monoisotopic Mass: 0.9
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]+	127.03897	120.7
[M+Na]+	149.02091	129.8
[M-H]-	125.02441	124.3
[M+NH4]+	144.06551	142.8
[M+K]+	164.99485	130.2
[M+H-H2O]+	109.02895	116.4
[M+HCOO]-	171.02989	144.4
[M+CH3COO]-	185.04554	166.8
[M+Na-2H]-	147.00636	126.9
[M]+	126.03114	122.3
[M]-	126.03224	122.3

Literature stripe

literature stripe

Patent stripe

patents stripe