CID 116869

2,3,6-trimethyl-4-tert-butylphenol

Structural Information

Molecular Formula
C13H20O
SMILES
CC1=CC(=C(C(=C1O)C)C)C(C)(C)C
InChI
InChI=1S/C13H20O/c1-8-7-11(13(4,5)6)9(2)10(3)12(8)14/h7,14H,1-6H3
InChIKey
RYOYKAIHYPDPGL-UHFFFAOYSA-N
Compound name
4-tert-butyl-2,3,6-trimethylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

192.15141 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.15869 142.7
[M+Na]+ 215.14063 152.3
[M-H]- 191.14413 146.2
[M+NH4]+ 210.18523 163.2
[M+K]+ 231.11457 149.8
[M+H-H2O]+ 175.14867 138.5
[M+HCOO]- 237.14961 163.2
[M+CH3COO]- 251.16526 187.2
[M+Na-2H]- 213.12608 146.5
[M]+ 192.15086 144.7
[M]- 192.15196 144.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe