CID 12336218

20942-68-1

Structural Information

Molecular Formula

C₁₀H₁₃BrO

SMILES

CC(C)(C)C1=CC(=C(C=C1)Br)O

InChI

InChI=1S/C10H13BrO/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,12H,1-3H3

InChIKey

KSYHPGHAMBDJLG-UHFFFAOYSA-N

Compound name

2-bromo-5-tert-butylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 100
Patents: 228.01498 Da
Monoisotopic Mass: 3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	229.02226	143.5
[M+Na]+	251.00420	155.5
[M-H]-	227.00770	149.1
[M+NH4]+	246.04880	165.3
[M+K]+	266.97814	144.3
[M+H-H2O]+	211.01224	144.6
[M+HCOO]-	273.01318	162.4
[M+CH3COO]-	287.02883	186.0
[M+Na-2H]-	248.98965	150.7
[M]+	228.01443	162.0
[M]-	228.01553	162.0

Literature stripe

literature stripe

Patent stripe

patents stripe