CID 57415902

2,4-dichloro-5-iodo-7h-pyrrolo[2,3-d]pyrimidine

Structural Information

Molecular Formula

C₆H₂Cl₂IN₃

SMILES

C1=C(C2=C(N1)N=C(N=C2Cl)Cl)I

InChI

InChI=1S/C6H2Cl2IN3/c7-4-3-2(9)1-10-5(3)12-6(8)11-4/h1H,(H,10,11,12)

InChIKey

RIRSSBIXHXMTLS-UHFFFAOYSA-N

Compound name

2,4-dichloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 121
Patents: 312.86703 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]+	313.87431	131.8
[M+Na]+	335.85625	138.8
[M-H]-	311.85975	124.7
[M+NH4]+	330.90085	146.1
[M+K]+	351.83019	138.3
[M+H-H2O]+	295.86429	122.4
[M+HCOO]-	357.86523	139.6
[M+CH3COO]-	371.88088	141.5
[M+Na-2H]-	333.84170	128.0
[M]+	312.86648	132.6
[M]-	312.86758	132.6

Literature stripe

literature stripe

Patent stripe

patents stripe