CID 179397

5-tert-butyl-2,3-dimethylphenol

Structural Information

Molecular Formula
C12H18O
SMILES
CC1=CC(=CC(=C1C)O)C(C)(C)C
InChI
InChI=1S/C12H18O/c1-8-6-10(12(3,4)5)7-11(13)9(8)2/h6-7,13H,1-5H3
InChIKey
MFGVECVSIDQTGH-UHFFFAOYSA-N
Compound name
5-tert-butyl-2,3-dimethylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
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

No literature data available for this compound.

Patent stripe

patents stripe