CID 385241

Nsc676354

Structural Information

Molecular Formula

C₁₂H₁₉ClN₄O

SMILES

C1CCC(CC1)(CNC2=CC(=NC(=N2)N)Cl)CO

InChI

InChI=1S/C12H19ClN4O/c13-9-6-10(17-11(14)16-9)15-7-12(8-18)4-2-1-3-5-12/h6,18H,1-5,7-8H2,(H3,14,15,16,17)

InChIKey

FGFQSPRDQMLFIW-UHFFFAOYSA-N

Compound name

[1-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]cyclohexyl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 270.12473 Da
Monoisotopic Mass: 3.2
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]+	271.132006	160.5
[M+Na]+	293.113948	166.3
[M-H]-	269.117454	161.9
[M+NH4]+	288.158553	175.3
[M+K]+	309.087888	161.0
[M+H-H2O]+	253.121990	152.7
[M+HCOO]-	315.122931	174.2
[M+CH3COO]-	329.138581	196.9
[M+Na-2H]-	291.099396	165.4
[M]+	270.12418142	156.0
[M]-	270.12527858	156.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.