CID 18678

3286-98-4

Structural Information

Molecular Formula
C21H28O
SMILES
CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)CC2=CC=CC=C2
InChI
InChI=1S/C21H28O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)19(22)18(14-17)21(4,5)6/h7-11,13-14,22H,12H2,1-6H3
InChIKey
DALXAKMWLANGNT-UHFFFAOYSA-N
Compound name
2-benzyl-4,6-ditert-butylphenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

9
Patents

296.21402 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.22130 173.6
[M+Na]+ 319.20324 180.7
[M-H]- 295.20674 179.3
[M+NH4]+ 314.24784 189.2
[M+K]+ 335.17718 176.1
[M+H-H2O]+ 279.21128 167.2
[M+HCOO]- 341.21222 191.3
[M+CH3COO]- 355.22787 205.6
[M+Na-2H]- 317.18869 177.1
[M]+ 296.21347 174.9
[M]- 296.21457 174.9
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