CID 500506

Schembl8055803

Structural Information

Molecular Formula

C₇H₁₁ClN₄O

SMILES

C1=C(N=C(N=C1Cl)N)NCCCO

InChI

InChI=1S/C7H11ClN4O/c8-5-4-6(10-2-1-3-13)12-7(9)11-5/h4,13H,1-3H2,(H3,9,10,11,12)

InChIKey

DNRWXRNWEKRAPH-UHFFFAOYSA-N

Compound name

3-[(2-amino-6-chloropyrimidin-4-yl)amino]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 202.06213 Da
Monoisotopic Mass: 1.4
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]+	203.06941	141.4
[M+Na]+	225.05135	150.1
[M-H]-	201.05485	140.8
[M+NH4]+	220.09595	157.6
[M+K]+	241.02529	145.6
[M+H-H2O]+	185.05939	134.7
[M+HCOO]-	247.06033	159.5
[M+CH3COO]-	261.07598	185.5
[M+Na-2H]-	223.03680	147.9
[M]+	202.06158	141.3
[M]-	202.06268	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe