CID 57488516

4-benzyloxy-3,3-dimethylbut-1-yne

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

201
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 143.8
[M+Na]+ 211.10934 156.0
[M+NH4]+ 206.15394 148.9
[M+K]+ 227.08328 146.1
[M-H]- 187.11284 137.8
[M+Na-2H]- 209.09479 147.9
[M]+ 188.11957 143.1
[M]- 188.12067 143.1
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