CID 933293

568570-13-8

Structural Information

Molecular Formula

C₁₁H₁₂ClN₅

SMILES

CC1=CC=CC=C1NC2=NC(=NC(=N2)N)CCl

InChI

InChI=1S/C11H12ClN5/c1-7-4-2-3-5-8(7)14-11-16-9(6-12)15-10(13)17-11/h2-5H,6H2,1H3,(H3,13,14,15,16,17)

InChIKey

XUKNUJFKXDHIKN-UHFFFAOYSA-N

Compound name

6-(chloromethyl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 249.07812 Da
Monoisotopic Mass: 2.3
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]+	250.085396	155.4
[M+Na]+	272.067338	165.2
[M-H]-	248.070844	157.9
[M+NH4]+	267.111943	168.8
[M+K]+	288.041278	159.0
[M+H-H2O]+	232.075380	146.2
[M+HCOO]-	294.076321	173.4
[M+CH3COO]-	308.091971	166.8
[M+Na-2H]-	270.052786	162.3
[M]+	249.07757142	155.7
[M]-	249.07866858	155.7

Literature stripe

literature stripe

Patent stripe

patents stripe