CID 103828029

Ucsf4226

Structural Information

Molecular Formula

C₁₃H₁₃BrN₂O

SMILES

COC1=CC(=C(C=C1)Br)CNC2=CN=CC=C2

InChI

InChI=1S/C13H13BrN2O/c1-17-12-4-5-13(14)10(7-12)8-16-11-3-2-6-15-9-11/h2-7,9,16H,8H2,1H3

InChIKey

BLNNXJOEJRKHAM-UHFFFAOYSA-N

Compound name

N-[(2-bromo-5-methoxyphenyl)methyl]pyridin-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 292.02112 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]+	293.028396	156.0
[M+Na]+	315.010338	166.6
[M-H]-	291.013844	163.9
[M+NH4]+	310.054943	173.6
[M+K]+	330.984278	154.8
[M+H-H2O]+	275.018380	153.9
[M+HCOO]-	337.019321	178.0
[M+CH3COO]-	351.034971	200.0
[M+Na-2H]-	312.995786	164.4
[M]+	292.02057142	175.3
[M]-	292.02166858	175.3

Literature stripe

literature stripe

Patent stripe

patents stripe