CID 45036936

597551-56-9

Structural Information

Molecular Formula

C₄H₃ClIN₃

SMILES

C1=C(C(=NC(=N1)Cl)N)I

InChI

InChI=1S/C4H3ClIN3/c5-4-8-1-2(6)3(7)9-4/h1H,(H2,7,8,9)

InChIKey

RAMOUFDZSBRIGR-UHFFFAOYSA-N

Compound name

2-chloro-5-iodopyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 87
Patents: 254.90602 Da
Monoisotopic Mass: 1.5
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]+	255.91330	130.8
[M+Na]+	277.89524	134.6
[M-H]-	253.89874	125.0
[M+NH4]+	272.93984	145.3
[M+K]+	293.86918	137.0
[M+H-H2O]+	237.90328	121.3
[M+HCOO]-	299.90422	145.1
[M+CH3COO]-	313.91987	183.6
[M+Na-2H]-	275.88069	126.8
[M]+	254.90547	128.3
[M]-	254.90657	128.3

Literature stripe

literature stripe

Patent stripe

patents stripe