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: 2
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]+	250.08540	154.1
[M+Na]+	272.06734	169.0
[M+NH4]+	267.11194	161.8
[M+K]+	288.04128	161.5
[M-H]-	248.07084	158.2
[M+Na-2H]-	270.05279	163.4
[M]+	249.07757	157.6
[M]-	249.07867	157.6

Literature stripe

literature stripe

Patent stripe

patents stripe