CID 12817723

Ns00133023

Structural Information

Molecular Formula

C₁₂H₁₂BrN₃

SMILES

CC1=CC(=NC(=N1)NC2=CC(=CC=C2)Br)C

InChI

InChI=1S/C12H12BrN3/c1-8-6-9(2)15-12(14-8)16-11-5-3-4-10(13)7-11/h3-7H,1-2H3,(H,14,15,16)

InChIKey

VUDLMASRXQUINW-UHFFFAOYSA-N

Compound name

N-(3-bromophenyl)-4,6-dimethylpyrimidin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.02145 Da
Monoisotopic Mass: 3.6
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]+	278.028726	152.0
[M+Na]+	300.010668	164.1
[M-H]-	276.014174	159.0
[M+NH4]+	295.055273	169.3
[M+K]+	315.984608	151.6
[M+H-H2O]+	260.018710	149.8
[M+HCOO]-	322.019651	172.9
[M+CH3COO]-	336.035301	166.2
[M+Na-2H]-	297.996116	160.4
[M]+	277.02090142	170.5
[M]-	277.02199858	170.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.