CID 13691541

1516-96-7

Structural Information

Molecular Formula
C15H23BrO
SMILES
CC(C)(C)C1=CC(=CC(=C1OC)C(C)(C)C)Br
InChI
InChI=1S/C15H23BrO/c1-14(2,3)11-8-10(16)9-12(13(11)17-7)15(4,5)6/h8-9H,1-7H3
InChIKey
KKHJQLVAMOKQHO-UHFFFAOYSA-N
Compound name
5-bromo-1,3-ditert-butyl-2-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

298.09323 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.100506 164.5
[M+Na]+ 321.082448 176.2
[M-H]- 297.085954 171.2
[M+NH4]+ 316.127053 184.8
[M+K]+ 337.056388 165.3
[M+H-H2O]+ 281.090490 165.2
[M+HCOO]- 343.091431 181.8
[M+CH3COO]- 357.107081 203.6
[M+Na-2H]- 319.067896 169.8
[M]+ 298.09268142 186.3
[M]- 298.09377858 186.3
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