CID 12397524

1-ethynyl-2-(propan-2-yloxy)benzene

Structural Information

Molecular Formula

C₁₁H₁₂O

SMILES

CC(C)OC1=CC=CC=C1C#C

InChI

InChI=1S/C11H12O/c1-4-10-7-5-6-8-11(10)12-9(2)3/h1,5-9H,2-3H3

InChIKey

SUAXZCJGGYILQA-UHFFFAOYSA-N

Compound name

1-ethynyl-2-propan-2-yloxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 160.08882 Da
Monoisotopic Mass: 2.9
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]+	161.096096	134.7
[M+Na]+	183.078038	144.9
[M-H]-	159.081544	137.1
[M+NH4]+	178.122643	153.5
[M+K]+	199.051978	141.3
[M+H-H2O]+	143.086080	123.4
[M+HCOO]-	205.087021	152.3
[M+CH3COO]-	219.102671	188.1
[M+Na-2H]-	181.063486	139.2
[M]+	160.08827142	130.5
[M]-	160.08936858	130.5

Literature stripe

literature stripe

Patent stripe

patents stripe