CID 458364

4-(3-bromopropyl)benzonitrile

Structural Information

Molecular Formula

C₁₀H₁₀BrN

SMILES

C1=CC(=CC=C1CCCBr)C#N

InChI

InChI=1S/C10H10BrN/c11-7-1-2-9-3-5-10(8-12)6-4-9/h3-6H,1-2,7H2

InChIKey

GSQHPAQTFSHMPZ-UHFFFAOYSA-N

Compound name

4-(3-bromopropyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 222.99966 Da
Monoisotopic Mass: 3.0
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]+	224.006936	137.8
[M+Na]+	245.988878	151.1
[M-H]-	221.992384	142.4
[M+NH4]+	241.033483	157.7
[M+K]+	261.962818	139.1
[M+H-H2O]+	205.996920	131.3
[M+HCOO]-	267.997861	158.4
[M+CH3COO]-	282.013511	198.4
[M+Na-2H]-	243.974326	145.5
[M]+	222.99911142	150.3
[M]-	223.00020858	150.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe