CID 5177574

80174-04-5

Structural Information

Molecular Formula

C₁₂H₁₀O₃

SMILES

CC1=CC=CC=C1C2=CC=C(O2)C(=O)O

InChI

InChI=1S/C12H10O3/c1-8-4-2-3-5-9(8)10-6-7-11(15-10)12(13)14/h2-7H,1H3,(H,13,14)

InChIKey

SZMXDXBNMHKBAJ-UHFFFAOYSA-N

Compound name

5-(2-methylphenyl)furan-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 23
Patents: 202.06299 Da
Monoisotopic Mass: 2.9
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]+	203.07027	141.0
[M+Na]+	225.05221	149.9
[M-H]-	201.05571	148.0
[M+NH4]+	220.09681	160.1
[M+K]+	241.02615	148.3
[M+H-H2O]+	185.06025	135.4
[M+HCOO]-	247.06119	164.4
[M+CH3COO]-	261.07684	181.7
[M+Na-2H]-	223.03766	145.6
[M]+	202.06244	142.8
[M]-	202.06354	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe