CID 358991

Nsc619198

Structural Information

Molecular Formula

C₈H₁₃ClN₄O

SMILES

C1=C(N=C(N=C1Cl)N)NCCCCO

InChI

InChI=1S/C8H13ClN4O/c9-6-5-7(13-8(10)12-6)11-3-1-2-4-14/h5,14H,1-4H2,(H3,10,11,12,13)

InChIKey

JJRPKYFHANKBFL-UHFFFAOYSA-N

Compound name

4-[(2-amino-6-chloropyrimidin-4-yl)amino]butan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 216.07779 Da
Monoisotopic Mass: 1.2
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]+	217.08507	145.8
[M+Na]+	239.06701	154.1
[M-H]-	215.07051	145.0
[M+NH4]+	234.11161	161.4
[M+K]+	255.04095	149.4
[M+H-H2O]+	199.07505	138.9
[M+HCOO]-	261.07599	163.6
[M+CH3COO]-	275.09164	188.5
[M+Na-2H]-	237.05246	151.8
[M]+	216.07724	146.1
[M]-	216.07834	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe