CID 70825

3,5-di-tert-butylphenol

Structural Information

Molecular Formula
C14H22O
SMILES
CC(C)(C)C1=CC(=CC(=C1)O)C(C)(C)C
InChI
InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3
InChIKey
ZDWSNKPLZUXBPE-UHFFFAOYSA-N
Compound name
3,5-ditert-butylphenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

5989
Patents

206.16707 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.17435 148.5
[M+Na]+ 229.15629 156.3
[M-H]- 205.15979 151.4
[M+NH4]+ 224.20089 168.0
[M+K]+ 245.13023 153.9
[M+H-H2O]+ 189.16433 144.2
[M+HCOO]- 251.16527 167.1
[M+CH3COO]- 265.18092 187.7
[M+Na-2H]- 227.14174 153.9
[M]+ 206.16652 149.5
[M]- 206.16762 149.5
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