CID 77595

Benzene, 1-bromo-4-(1,1-dimethylethyl)-

Structural Information

Molecular Formula

C₁₀H₁₃Br

SMILES

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

InChI

InChI=1S/C10H13Br/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3

InChIKey

XHCAGOVGSDHHNP-UHFFFAOYSA-N

Compound name

1-bromo-4-tert-butylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3765
Patents: 212.02007 Da
Monoisotopic Mass: 4.4
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]+	213.02735	140.0
[M+Na]+	235.00929	151.8
[M-H]-	211.01279	146.7
[M+NH4]+	230.05389	163.0
[M+K]+	250.98323	141.1
[M+H-H2O]+	195.01733	141.1
[M+HCOO]-	257.01827	160.3
[M+CH3COO]-	271.03392	185.7
[M+Na-2H]-	232.99474	148.5
[M]+	212.01952	158.7
[M]-	212.02062	158.7

Literature stripe

literature stripe

Patent stripe

patents stripe