CID 129326

Eutypine

Structural Information

Molecular Formula

C₁₂H₁₀O₂

SMILES

CC(=C)C#CC1=C(C=CC(=C1)C=O)O

InChI

InChI=1S/C12H10O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h4,6-8,14H,1H2,2H3

InChIKey

SFCYVTIQMNZUCZ-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(3-methylbut-3-en-1-ynyl)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 106
Patents: 186.06808 Da
Monoisotopic Mass: 2.8
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]+	187.075356	142.6
[M+Na]+	209.057298	153.3
[M-H]-	185.060804	144.0
[M+NH4]+	204.101903	160.0
[M+K]+	225.031238	148.3
[M+H-H2O]+	169.065340	131.5
[M+HCOO]-	231.066281	159.1
[M+CH3COO]-	245.081931	188.4
[M+Na-2H]-	207.042746	145.2
[M]+	186.06753142	137.1
[M]-	186.06862858	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe