CID 385229

Nsc676342

Structural Information

Molecular Formula

C₁₀H₁₃ClN₄O₂

SMILES

C1C(=O)CC1(CNC2=CC(=NC(=N2)N)Cl)CO

InChI

InChI=1S/C10H13ClN4O2/c11-7-1-8(15-9(12)14-7)13-4-10(5-16)2-6(17)3-10/h1,16H,2-5H2,(H3,12,13,14,15)

InChIKey

VAFGRRONTLPYNN-UHFFFAOYSA-N

Compound name

3-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3-(hydroxymethyl)cyclobutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 256.0727 Da
Monoisotopic Mass: 0.6
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]+	257.07998	154.9
[M+Na]+	279.06192	162.2
[M-H]-	255.06542	157.1
[M+NH4]+	274.10652	164.2
[M+K]+	295.03586	160.7
[M+H-H2O]+	239.06996	142.6
[M+HCOO]-	301.07090	170.6
[M+CH3COO]-	315.08655	197.8
[M+Na-2H]-	277.04737	159.7
[M]+	256.07215	163.0
[M]-	256.07325	163.0

Literature stripe

literature stripe

Patent stripe

patents stripe