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	137.7
[M+Na]+	209.05730	153.2
[M-H]-	185.06080	144.1
[M+NH4]+	204.10190	152.2
[M+K]+	225.03124	145.1
[M+H-H2O]+	169.06534	128.5
[M+HCOO]-	231.06628	156.4
[M+CH3COO]-	245.08193	189.9
[M+Na-2H]-	207.04275	143.4
[M]+	186.06753	135.6
[M]-	186.06863	135.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe