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: 169
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]+	213.027346	140.8
[M+Na]+	235.009288	150.8
[M-H]-	211.012794	146.7
[M+NH4]+	230.053893	163.1
[M+K]+	250.983228	140.1
[M+H-H2O]+	195.017330	141.1
[M+HCOO]-	257.018271	161.5
[M+CH3COO]-	271.033921	185.8
[M+Na-2H]-	232.994736	148.1
[M]+	212.01952142	159.0
[M]-	212.02061858	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe