CID 142674

1-tert-butyl-4-(prop-2-yn-1-yloxy)benzene

Structural Information

Molecular Formula

C₁₃H₁₆O

SMILES

CC(C)(C)C1=CC=C(C=C1)OCC#C

InChI

InChI=1S/C13H16O/c1-5-10-14-12-8-6-11(7-9-12)13(2,3)4/h1,6-9H,10H2,2-4H3

InChIKey

LCKMFILTJDWOQW-UHFFFAOYSA-N

Compound name

1-tert-butyl-4-prop-2-ynoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 188.12012 Da
Monoisotopic Mass: 3.7
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]+	189.127396	145.4
[M+Na]+	211.109338	155.4
[M-H]-	187.112844	147.8
[M+NH4]+	206.153943	163.5
[M+K]+	227.083278	151.5
[M+H-H2O]+	171.117380	134.2
[M+HCOO]-	233.118321	161.9
[M+CH3COO]-	247.133971	192.4
[M+Na-2H]-	209.094786	150.4
[M]+	188.11957142	141.9
[M]-	188.12066858	141.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe