CID 21060191

1-(tert-butoxy)-3-ethynylbenzene

Structural Information

Molecular Formula
C12H14O
SMILES
CC(C)(C)OC1=CC=CC(=C1)C#C
InChI
InChI=1S/C12H14O/c1-5-10-7-6-8-11(9-10)13-12(2,3)4/h1,6-9H,2-4H3
InChIKey
IGQALCUAHMIXGF-UHFFFAOYSA-N
Compound name
1-ethynyl-3-[(2-methylpropan-2-yl)oxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

174.10446 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.111736 141.4
[M+Na]+ 197.093678 151.7
[M-H]- 173.097184 143.9
[M+NH4]+ 192.138283 159.9
[M+K]+ 213.067618 148.1
[M+H-H2O]+ 157.101720 130.4
[M+HCOO]- 219.102661 158.2
[M+CH3COO]- 233.118311 189.7
[M+Na-2H]- 195.079126 146.8
[M]+ 174.10391142 137.5
[M]- 174.10500858 137.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe