CID 69465

2,5-dimethyl-3-furoic acid

Structural Information

Molecular Formula

C₇H₈O₃

SMILES

CC1=CC(=C(O1)C)C(=O)O

InChI

InChI=1S/C7H8O3/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9)

InChIKey

CNTHHNPBADVTRY-UHFFFAOYSA-N

Compound name

2,5-dimethylfuran-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 1023
Patents: 140.04735 Da
Monoisotopic Mass: 1.3
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]+	141.054626	124.6
[M+Na]+	163.036568	134.2
[M-H]-	139.040074	128.5
[M+NH4]+	158.081173	146.5
[M+K]+	179.010508	134.4
[M+H-H2O]+	123.044610	120.4
[M+HCOO]-	185.045551	148.0
[M+CH3COO]-	199.061201	171.0
[M+Na-2H]-	161.022016	129.6
[M]+	140.04680142	126.9
[M]-	140.04789858	126.9

Literature stripe

literature stripe

Patent stripe

patents stripe