CID 10243350

3-(3-bromopropoxy)benzonitrile

Structural Information

Molecular Formula

C₁₀H₁₀BrNO

SMILES

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

InChI

InChI=1S/C10H10BrNO/c11-5-2-6-13-10-4-1-3-9(7-10)8-12/h1,3-4,7H,2,5-6H2

InChIKey

NHGUNSYBMXCWLV-UHFFFAOYSA-N

Compound name

3-(3-bromopropoxy)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 238.99458 Da
Monoisotopic Mass: 2.7
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]+	240.001856	140.0
[M+Na]+	261.983798	153.1
[M-H]-	237.987304	144.5
[M+NH4]+	257.028403	159.3
[M+K]+	277.957738	141.6
[M+H-H2O]+	221.991840	133.2
[M+HCOO]-	283.992781	160.7
[M+CH3COO]-	298.008431	200.0
[M+Na-2H]-	259.969246	147.6
[M]+	238.99403142	153.7
[M]-	238.99512858	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe