CID 3789018

1-bromo-4-isobutylbenzene

Structural Information

Molecular Formula

C₁₀H₁₃Br

SMILES

CC(C)CC1=CC=C(C=C1)Br

InChI

InChI=1S/C10H13Br/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,8H,7H2,1-2H3

InChIKey

BVBHVVRVSMBCPW-UHFFFAOYSA-N

Compound name

1-bromo-4-(2-methylpropyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 334
Patents: 212.02007 Da
Monoisotopic Mass: 4.2
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	137.3
[M+Na]+	235.00929	141.6
[M+NH4]+	230.05389	143.4
[M+K]+	250.98323	140.5
[M-H]-	211.01279	138.9
[M+Na-2H]-	232.99474	142.0
[M]+	212.01952	137.3
[M]-	212.02062	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe