CID 5201737

4-(3-hydroxyprop-1-ynyl)benzoic acid

Structural Information

Molecular Formula

C₁₀H₈O₃

SMILES

C1=CC(=CC=C1C#CCO)C(=O)O

InChI

InChI=1S/C10H8O3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6,11H,7H2,(H,12,13)

InChIKey

LEPOYFHYEJNVIJ-UHFFFAOYSA-N

Compound name

4-(3-hydroxyprop-1-ynyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 176.04735 Da
Monoisotopic Mass: 1.4
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]+	177.054626	139.8
[M+Na]+	199.036568	149.7
[M-H]-	175.040074	139.8
[M+NH4]+	194.081173	156.6
[M+K]+	215.010508	145.4
[M+H-H2O]+	159.044610	128.7
[M+HCOO]-	221.045551	155.5
[M+CH3COO]-	235.061201	182.3
[M+Na-2H]-	197.022016	143.5
[M]+	176.04680142	133.6
[M]-	176.04789858	133.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe