CID 11020224

(3-bromobutyl)benzene

Structural Information

Molecular Formula

C₁₀H₁₃Br

SMILES

CC(CCC1=CC=CC=C1)Br

InChI

InChI=1S/C10H13Br/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3

InChIKey

BVPCLVMIRNEUBW-UHFFFAOYSA-N

Compound name

3-bromobutylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 178
Patents: 212.02007 Da
Monoisotopic Mass: 3.7
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	138.0
[M+Na]+	235.00929	141.9
[M+NH4]+	230.05389	144.1
[M+K]+	250.98323	140.7
[M-H]-	211.01279	139.6
[M+Na-2H]-	232.99474	142.8
[M]+	212.01952	137.9
[M]-	212.02062	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe