CID 12902

2,4,6-tri-tert-butylphenol

Structural Information

Molecular Formula
C18H30O
SMILES
CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3
InChIKey
PFEFOYRSMXVNEL-UHFFFAOYSA-N
Compound name
2,4,6-tritert-butylphenol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

22
References

10554
Patents

262.22968 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.236956 163.8
[M+Na]+ 285.218898 171.3
[M-H]- 261.222404 166.7
[M+NH4]+ 280.263503 181.5
[M+K]+ 301.192838 168.7
[M+H-H2O]+ 245.226940 159.7
[M+HCOO]- 307.227881 179.5
[M+CH3COO]- 321.243531 200.9
[M+Na-2H]- 283.204346 167.7
[M]+ 262.22913142 166.1
[M]- 262.23022858 166.1
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