CID 17605

2698-42-2

Structural Information

Molecular Formula

C₁₀H₅BrN₂

SMILES

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

InChI

InChI=1S/C10H5BrN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H

InChIKey

SMQPFDLDHFLJHV-UHFFFAOYSA-N

Compound name

2-[(2-bromophenyl)methylidene]propanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 231.96361 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]+	232.970886	150.9
[M+Na]+	254.952828	163.5
[M-H]-	230.956334	154.3
[M+NH4]+	249.997433	164.9
[M+K]+	270.926768	152.7
[M+H-H2O]+	214.960870	140.2
[M+HCOO]-	276.961811	165.4
[M+CH3COO]-	290.977461	217.7
[M+Na-2H]-	252.938276	154.2
[M]+	231.96306142	154.5
[M]-	231.96415858	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe