CID 3789018

2051-99-2

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: 349
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	139.8
[M+Na]+	235.00929	150.8
[M-H]-	211.01279	146.2
[M+NH4]+	230.05389	162.4
[M+K]+	250.98323	140.1
[M+H-H2O]+	195.01733	140.4
[M+HCOO]-	257.01827	160.6
[M+CH3COO]-	271.03392	186.8
[M+Na-2H]-	232.99474	146.6
[M]+	212.01952	158.4
[M]-	212.02062	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe