CID 14912

4-tert-butyl-3-methylphenol

Structural Information

Molecular Formula
C11H16O
SMILES
CC1=C(C=CC(=C1)O)C(C)(C)C
InChI
InChI=1S/C11H16O/c1-8-7-9(12)5-6-10(8)11(2,3)4/h5-7,12H,1-4H3
InChIKey
JKINPMFPGULFQY-UHFFFAOYSA-N
Compound name
4-tert-butyl-3-methylphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

188
Patents

164.12012 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.12740 136.5
[M+Na]+ 187.10934 149.7
[M+NH4]+ 182.15394 145.4
[M+K]+ 203.08328 143.5
[M-H]- 163.11284 138.4
[M+Na-2H]- 185.09479 143.3
[M]+ 164.11957 139.1
[M]- 164.12067 139.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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