CID 7379

4-tert-butyl-2-methylphenol

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

3
References

1942
Patents

164.12012 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.12740 135.4
[M+Na]+ 187.10934 144.1
[M-H]- 163.11284 138.5
[M+NH4]+ 182.15394 156.4
[M+K]+ 203.08328 141.9
[M+H-H2O]+ 147.11738 131.1
[M+HCOO]- 209.11832 156.6
[M+CH3COO]- 223.13397 178.7
[M+Na-2H]- 185.09479 141.5
[M]+ 164.11957 135.9
[M]- 164.12067 135.9
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