CID 521059

1-bromo-4-butylbenzene

Structural Information

Molecular Formula

C₁₀H₁₃Br

SMILES

CCCCC1=CC=C(C=C1)Br

InChI

InChI=1S/C10H13Br/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4H2,1H3

InChIKey

BRGVKVZXDWGJBX-UHFFFAOYSA-N

Compound name

1-bromo-4-butylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 895
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]+	213.027346	139.2
[M+Na]+	235.009288	150.4
[M-H]-	211.012794	145.5
[M+NH4]+	230.053893	161.9
[M+K]+	250.983228	139.4
[M+H-H2O]+	195.017330	139.7
[M+HCOO]-	257.018271	160.9
[M+CH3COO]-	271.033921	186.0
[M+Na-2H]-	232.994736	147.2
[M]+	212.01952142	158.4
[M]-	212.02061858	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe