CID 68956881

3-(2-cyclopropylethynyl)benzoic acid

Structural Information

Molecular Formula

C₁₂H₁₀O₂

SMILES

C1CC1C#CC2=CC(=CC=C2)C(=O)O

InChI

InChI=1S/C12H10O2/c13-12(14)11-3-1-2-10(8-11)7-6-9-4-5-9/h1-3,8-9H,4-5H2,(H,13,14)

InChIKey

AIUVNXHBJXGVNZ-UHFFFAOYSA-N

Compound name

3-(2-cyclopropylethynyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 186.06808 Da
Monoisotopic Mass: 3.3
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]+	187.07536	143.0
[M+Na]+	209.05730	156.1
[M+NH4]+	204.10190	148.3
[M+K]+	225.03124	148.5
[M-H]-	185.06080	144.0
[M+Na-2H]-	207.04275	149.1
[M]+	186.06753	145.3
[M]-	186.06863	145.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe