CID 57488516

{[(2,2-dimethylbut-3-yn-1-yl)oxy]methyl}benzene

Structural Information

Molecular Formula
C13H16O
SMILES
CC(C)(COCC1=CC=CC=C1)C#C
InChI
InChI=1S/C13H16O/c1-4-13(2,3)11-14-10-12-8-6-5-7-9-12/h1,5-9H,10-11H2,2-3H3
InChIKey
VKHWQJGOWVVAHW-UHFFFAOYSA-N
Compound name
2,2-dimethylbut-3-ynoxymethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

203
Patents

188.12012 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.12740 146.1
[M+Na]+ 211.10934 155.2
[M-H]- 187.11284 148.0
[M+NH4]+ 206.15394 163.7
[M+K]+ 227.08328 151.1
[M+H-H2O]+ 171.11738 134.5
[M+HCOO]- 233.11832 162.5
[M+CH3COO]- 247.13397 192.1
[M+Na-2H]- 209.09479 151.6
[M]+ 188.11957 142.2
[M]- 188.12067 142.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe