CID 385226

Nsc676339

Structural Information

Molecular Formula

C₁₀H₁₅ClN₄O₂

SMILES

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

InChI

InChI=1S/C10H15ClN4O2/c11-7-1-8(15-9(12)14-7)13-4-10(5-16)2-6(17)3-10/h1,6,16-17H,2-5H2,(H3,12,13,14,15)

InChIKey

IVPHCTWPFNQVGS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 258.08835 Da
Monoisotopic Mass: 1.0
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]+	259.09563	156.6
[M+Na]+	281.07757	163.2
[M-H]-	257.08107	157.5
[M+NH4]+	276.12217	165.2
[M+K]+	297.05151	161.5
[M+H-H2O]+	241.08561	144.5
[M+HCOO]-	303.08655	170.6
[M+CH3COO]-	317.10220	196.4
[M+Na-2H]-	279.06302	160.9
[M]+	258.08780	163.6
[M]-	258.08890	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe