CID 4321318

2-(5-methylfur-2-yl)benzoic acid

Structural Information

Molecular Formula

C₁₂H₁₀O₃

SMILES

CC1=CC=C(O1)C2=CC=CC=C2C(=O)O

InChI

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

InChIKey

NZZBFUOEILKXDN-UHFFFAOYSA-N

Compound name

2-(5-methylfuran-2-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 202.06299 Da
Monoisotopic Mass: 2.6
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]+	203.070266	141.0
[M+Na]+	225.052208	149.9
[M-H]-	201.055714	148.0
[M+NH4]+	220.096813	160.1
[M+K]+	241.026148	148.3
[M+H-H2O]+	185.060250	135.4
[M+HCOO]-	247.061191	164.4
[M+CH3COO]-	261.076841	181.7
[M+Na-2H]-	223.037656	145.6
[M]+	202.06244142	142.8
[M]-	202.06353858	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe