CID 577531

1-(tert-butoxy)-4-ethenylbenzene

Structural Information

Molecular Formula
C12H16O
SMILES
CC(C)(C)OC1=CC=C(C=C1)C=C
InChI
InChI=1S/C12H16O/c1-5-10-6-8-11(9-7-10)13-12(2,3)4/h5-9H,1H2,2-4H3
InChIKey
GRFNSWBVXHLTCI-UHFFFAOYSA-N
Compound name
1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7120
Patents

176.12012 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.12740 138.7
[M+Na]+ 199.10934 146.8
[M-H]- 175.11284 142.7
[M+NH4]+ 194.15394 159.6
[M+K]+ 215.08328 144.6
[M+H-H2O]+ 159.11738 133.7
[M+HCOO]- 221.11832 161.3
[M+CH3COO]- 235.13397 182.4
[M+Na-2H]- 197.09479 145.5
[M]+ 176.11957 140.4
[M]- 176.12067 140.4
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