CID 44541372

4-(cyclopropylethynyl)benzoic acid

Structural Information

Molecular Formula

C₁₂H₁₀O₂

SMILES

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

InChI

InChI=1S/C12H10O2/c13-12(14)11-7-5-10(6-8-11)4-3-9-1-2-9/h5-9H,1-2H2,(H,13,14)

InChIKey

QVHNCHIMHYMBHR-UHFFFAOYSA-N

Compound name

4-(2-cyclopropylethynyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 186.06808 Da
Monoisotopic Mass: 3.2
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]+	187.075356	137.7
[M+Na]+	209.057298	153.2
[M-H]-	185.060804	144.1
[M+NH4]+	204.101903	152.2
[M+K]+	225.031238	145.1
[M+H-H2O]+	169.065340	128.5
[M+HCOO]-	231.066281	156.4
[M+CH3COO]-	245.081931	189.9
[M+Na-2H]-	207.042746	143.4
[M]+	186.06753142	135.6
[M]-	186.06862858	135.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe