CID 109706

Phenol, 2-(1,1-dimethylethyl)-3,6-dimethyl-

Structural Information

Molecular Formula
C12H18O
SMILES
CC1=C(C(=C(C=C1)C)O)C(C)(C)C
InChI
InChI=1S/C12H18O/c1-8-6-7-9(2)11(13)10(8)12(3,4)5/h6-7,13H,1-5H3
InChIKey
PJDIFJZYWQETDT-UHFFFAOYSA-N
Compound name
2-tert-butyl-3,6-dimethylphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

121
Patents

178.13577 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 140.7
[M+Na]+ 201.12499 154.0
[M+NH4]+ 196.16959 149.5
[M+K]+ 217.09893 147.9
[M-H]- 177.12849 142.7
[M+Na-2H]- 199.11044 147.1
[M]+ 178.13522 143.4
[M]- 178.13632 143.4
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