CID 28063275

4-(4-hydroxybut-1-yn-1-yl)benzaldehyde

Structural Information

Molecular Formula

C₁₁H₁₀O₂

SMILES

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

InChI

InChI=1S/C11H10O2/c12-8-2-1-3-10-4-6-11(9-13)7-5-10/h4-7,9,12H,2,8H2

InChIKey

JNMGWHGSRGUHJY-UHFFFAOYSA-N

Compound name

4-(4-hydroxybut-1-ynyl)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 174.06808 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]+	175.075356	138.5
[M+Na]+	197.057298	148.9
[M-H]-	173.060804	139.6
[M+NH4]+	192.101903	156.2
[M+K]+	213.031238	144.1
[M+H-H2O]+	157.065340	127.3
[M+HCOO]-	219.066281	156.1
[M+CH3COO]-	233.081931	184.7
[M+Na-2H]-	195.042746	143.5
[M]+	174.06753142	133.7
[M]-	174.06862858	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe