CID 5051581

132545-15-4

Structural Information

Molecular Formula

C₁₀H₈O₃

SMILES

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

InChI

InChI=1S/C10H8O3/c11-6-2-4-8-3-1-5-9(7-8)10(12)13/h1,3,5,7,11H,6H2,(H,12,13)

InChIKey

YNURZLOEFNTCMJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 176.04735 Da
Monoisotopic Mass: 1.5
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

No patent data available for this compound.