CID 134621

7331-23-9

Structural Information

Molecular Formula

C₁₂H₁₃ClN₄

SMILES

CC1=C(C(=NC(=N1)N)N)CC2=CC=C(C=C2)Cl

InChI

InChI=1S/C12H13ClN4/c1-7-10(11(14)17-12(15)16-7)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H4,14,15,16,17)

InChIKey

LXNGLGDIPZGTHE-UHFFFAOYSA-N

Compound name

5-[(4-chlorophenyl)methyl]-6-methylpyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 248.08287 Da
Monoisotopic Mass: 2.5
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]+	249.09015	156.6
[M+Na]+	271.07209	167.0
[M-H]-	247.07559	160.4
[M+NH4]+	266.11669	171.6
[M+K]+	287.04603	160.5
[M+H-H2O]+	231.08013	148.6
[M+HCOO]-	293.08107	175.1
[M+CH3COO]-	307.09672	168.5
[M+Na-2H]-	269.05754	161.0
[M]+	248.08232	156.3
[M]-	248.08342	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe