CID 2822702

80151-16-2

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H7NO/c11-8-10-5-3-9(4-6-10)2-1-7-12/h3-6,12H,7H2

InChIKey

WUBRVKKUJQPDQN-UHFFFAOYSA-N

Compound name

4-(3-hydroxyprop-1-ynyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 157.05276 Da
Monoisotopic Mass: 1.1
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]+	158.06004	148.5
[M+Na]+	180.04198	159.0
[M-H]-	156.04548	150.7
[M+NH4]+	175.08658	161.9
[M+K]+	196.01592	154.2
[M+H-H2O]+	140.05002	134.5
[M+HCOO]-	202.05096	159.5
[M+CH3COO]-	216.06661	206.0
[M+Na-2H]-	178.02743	151.2
[M]+	157.05221	139.8
[M]-	157.05331	139.8

Literature stripe

literature stripe

Patent stripe

patents stripe