CID 76884

2-phenylethyl tert-butyl ether

Structural Information

Molecular Formula
C12H18O
SMILES
CC(C)(C)OCCC1=CC=CC=C1
InChI
InChI=1S/C12H18O/c1-12(2,3)13-10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKey
UPKHTMNSMRJUHN-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxy]ethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

178.13577 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 141.4
[M+Na]+ 201.12499 154.2
[M+NH4]+ 196.16959 150.5
[M+K]+ 217.09893 147.1
[M-H]- 177.12849 143.7
[M+Na-2H]- 199.11044 149.0
[M]+ 178.13522 144.1
[M]- 178.13632 144.1
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