CID 78127

3-methyl-2-furoic acid

Structural Information

Molecular Formula

C₆H₆O₃

SMILES

CC1=C(OC=C1)C(=O)O

InChI

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

InChIKey

BNYIQEFWGSXIKQ-UHFFFAOYSA-N

Compound name

3-methylfuran-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1066
Patents: 126.03169 Da
Monoisotopic Mass: 1.2
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	121.8
[M+Na]+	149.02091	132.8
[M+NH4]+	144.06551	129.6
[M+K]+	164.99485	130.9
[M-H]-	125.02441	123.2
[M+Na-2H]-	147.00636	126.3
[M]+	126.03114	123.5
[M]-	126.03224	123.5

Literature stripe

literature stripe

Patent stripe

patents stripe