CID 189063

Siccayne

Structural Information

Molecular Formula

C₁₁H₁₀O₂

SMILES

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

InChI

InChI=1S/C11H10O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h5-7,12-13H,1H2,2H3

InChIKey

ZUEGEPDZNAILQJ-UHFFFAOYSA-N

Compound name

2-(3-methylbut-3-en-1-ynyl)benzene-1,4-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 13
Patents: 174.06808 Da
Monoisotopic Mass: 3.0
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	140.6
[M+Na]+	197.057298	151.1
[M-H]-	173.060804	141.0
[M+NH4]+	192.101903	157.9
[M+K]+	213.031238	146.1
[M+H-H2O]+	157.065340	130.0
[M+HCOO]-	219.066281	155.9
[M+CH3COO]-	233.081931	184.2
[M+Na-2H]-	195.042746	143.2
[M]+	174.06753142	133.8
[M]-	174.06862858	133.8

Literature stripe

literature stripe

Patent stripe

patents stripe