CID 390924

Nsc689145

Structural Information

Molecular Formula

C₁₀H₈O₃

SMILES

C#CCOC(=O)C1=CC=CC=C1O

InChI

InChI=1S/C10H8O3/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h1,3-6,11H,7H2

InChIKey

OOHHZKNXGNWUHN-UHFFFAOYSA-N

Compound name

prop-2-ynyl 2-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 176.04735 Da
Monoisotopic Mass: 2.5
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]+	177.05463	137.7
[M+Na]+	199.03657	147.9
[M-H]-	175.04007	138.9
[M+NH4]+	194.08117	155.0
[M+K]+	215.01051	144.3
[M+H-H2O]+	159.04461	126.3
[M+HCOO]-	221.04555	154.7
[M+CH3COO]-	235.06120	185.2
[M+Na-2H]-	197.02202	141.9
[M]+	176.04680	133.2
[M]-	176.04790	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe