CID 97068

4-bromo-2-tert-butylphenol

Structural Information

Molecular Formula
C10H13BrO
SMILES
CC(C)(C)C1=C(C=CC(=C1)Br)O
InChI
InChI=1S/C10H13BrO/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,12H,1-3H3
InChIKey
IKMJSWBFODAWTC-UHFFFAOYSA-N
Compound name
4-bromo-2-tert-butylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

424
Patents

228.01498 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.022256 143.5
[M+Na]+ 251.004198 155.5
[M-H]- 227.007704 149.1
[M+NH4]+ 246.048803 165.3
[M+K]+ 266.978138 144.3
[M+H-H2O]+ 211.012240 144.6
[M+HCOO]- 273.013181 162.4
[M+CH3COO]- 287.028831 186.0
[M+Na-2H]- 248.989646 150.7
[M]+ 228.01443142 162.0
[M]- 228.01552858 162.0
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