CID 57392

Palatrigine

Structural Information

Molecular Formula

C₁₂H₁₃Cl₂N₅

SMILES

CC(C)N1C(=N)N=C(C(=N1)C2=C(C(=CC=C2)Cl)Cl)N

InChI

InChI=1S/C12H13Cl2N5/c1-6(2)19-12(16)17-11(15)10(18-19)7-4-3-5-8(13)9(7)14/h3-6H,1-2H3,(H3,15,16,17)

InChIKey

XJQJAFGEQVKYNF-UHFFFAOYSA-N

Compound name

6-(2,3-dichlorophenyl)-3-imino-2-propan-2-yl-1,2,4-triazin-5-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 41
Patents: 297.0548 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]+	298.06208	166.2
[M+Na]+	320.04402	177.6
[M-H]-	296.04752	168.7
[M+NH4]+	315.08862	178.7
[M+K]+	336.01796	170.2
[M+H-H2O]+	280.05206	158.0
[M+HCOO]-	342.05300	177.9
[M+CH3COO]-	356.06865	207.5
[M+Na-2H]-	318.02947	169.0
[M]+	297.05425	167.5
[M]-	297.05535	167.5

Literature stripe

literature stripe

Patent stripe

patents stripe