CID 23596609

[4-(but-3-yn-1-yl)phenyl]methanol

Structural Information

Molecular Formula

C₁₁H₁₂O

SMILES

C#CCCC1=CC=C(C=C1)CO

InChI

InChI=1S/C11H12O/c1-2-3-4-10-5-7-11(9-12)8-6-10/h1,5-8,12H,3-4,9H2

InChIKey

DIXFBKMHPRWHAT-UHFFFAOYSA-N

Compound name

(4-but-3-ynylphenyl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 160.08882 Da
Monoisotopic Mass: 1.9
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]+	161.09610	135.4
[M+Na]+	183.07804	145.4
[M-H]-	159.08154	136.5
[M+NH4]+	178.12264	153.6
[M+K]+	199.05198	140.6
[M+H-H2O]+	143.08608	124.3
[M+HCOO]-	205.08702	152.5
[M+CH3COO]-	219.10267	184.9
[M+Na-2H]-	181.06349	140.5
[M]+	160.08827	130.0
[M]-	160.08937	130.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe