CID 583037

2-(propargyloxy)benzaldehyde

Structural Information

Molecular Formula

C₁₀H₈O₂

SMILES

C#CCOC1=CC=CC=C1C=O

InChI

InChI=1S/C10H8O2/c1-2-7-12-10-6-4-3-5-9(10)8-11/h1,3-6,8H,7H2

InChIKey

PEERMPFPCWSJLC-UHFFFAOYSA-N

Compound name

2-prop-2-ynoxybenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 97
Patents: 160.05243 Da
Monoisotopic Mass: 1.8
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]+	161.059706	132.0
[M+Na]+	183.041648	143.0
[M-H]-	159.045154	134.5
[M+NH4]+	178.086253	150.8
[M+K]+	199.015588	139.2
[M+H-H2O]+	143.049690	120.6
[M+HCOO]-	205.050631	151.2
[M+CH3COO]-	219.066281	185.6
[M+Na-2H]-	181.027096	138.1
[M]+	160.05188142	128.7
[M]-	160.05297858	128.7

Literature stripe

literature stripe

Patent stripe

patents stripe