CID 68799

Schembl7616333

Structural Information

Molecular Formula

C₁₅H₁₅BrN₂

SMILES

CNCC=C(C1=CC=C(C=C1)Br)C2=CN=CC=C2

InChI

InChI=1S/C15H15BrN2/c1-17-10-8-15(13-3-2-9-18-11-13)12-4-6-14(16)7-5-12/h2-9,11,17H,10H2,1H3

InChIKey

AZFZKANGXPSDEA-UHFFFAOYSA-N

Compound name

3-(4-bromophenyl)-N-methyl-3-pyridin-3-ylprop-2-en-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 43
References: 78
Patents: 302.04187 Da
Monoisotopic Mass: 3.4
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]+	303.04915	161.9
[M+Na]+	325.03109	171.0
[M-H]-	301.03459	169.2
[M+NH4]+	320.07569	178.8
[M+K]+	341.00503	158.0
[M+H-H2O]+	285.03913	159.7
[M+HCOO]-	347.04007	182.3
[M+CH3COO]-	361.05572	202.1
[M+Na-2H]-	323.01654	168.8
[M]+	302.04132	178.8
[M]-	302.04242	178.8

Literature stripe

literature stripe

Patent stripe

patents stripe