CID 288327

4-phenyl-2-methyl-3-butyn-2-ol

Structural Information

Molecular Formula

C₁₁H₁₂O

SMILES

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

InChI

InChI=1S/C11H12O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h3-7,12H,1-2H3

InChIKey

FUPXYICBZMASCM-UHFFFAOYSA-N

Compound name

2-methyl-4-phenylbut-3-yn-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 179
Patents: 160.08882 Da
Monoisotopic Mass: 2.0
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]+	161.096096	140.3
[M+Na]+	183.078038	150.0
[M-H]-	159.081544	141.4
[M+NH4]+	178.122643	158.5
[M+K]+	199.051978	145.6
[M+H-H2O]+	143.086080	129.5
[M+HCOO]-	205.087021	156.0
[M+CH3COO]-	219.102671	183.0
[M+Na-2H]-	181.063486	146.2
[M]+	160.08827142	134.0
[M]-	160.08936858	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe