CID 932007

10242-09-8

Structural Information

Molecular Formula

C₁₀H₈O₃

SMILES

CC1=CC2=C(C=C1)OC(=C2)C(=O)O

InChI

InChI=1S/C10H8O3/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h2-5H,1H3,(H,11,12)

InChIKey

RNTYTQILDXWFLQ-UHFFFAOYSA-N

Compound name

5-methyl-1-benzofuran-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 183
Patents: 176.04735 Da
Monoisotopic Mass: 2.8
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]+	177.054626	132.0
[M+Na]+	199.036568	142.8
[M-H]-	175.040074	137.1
[M+NH4]+	194.081173	153.5
[M+K]+	215.010508	141.4
[M+H-H2O]+	159.044610	127.4
[M+HCOO]-	221.045551	155.8
[M+CH3COO]-	235.061201	177.3
[M+Na-2H]-	197.022016	139.3
[M]+	176.04680142	135.8
[M]-	176.04789858	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe