CID 23539599

5,7-dichloro-3-iodopyrazolo[1,5-a]pyrimidine

Structural Information

Molecular Formula

C₆H₂Cl₂IN₃

SMILES

C1=C(N2C(=C(C=N2)I)N=C1Cl)Cl

InChI

InChI=1S/C6H2Cl2IN3/c7-4-1-5(8)12-6(11-4)3(9)2-10-12/h1-2H

InChIKey

RJTIQNFZPDTAMI-UHFFFAOYSA-N

Compound name

5,7-dichloro-3-iodopyrazolo[1,5-a]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 312.86703 Da
Monoisotopic Mass: 2.9
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	130.5
[M+Na]+	335.85625	137.9
[M-H]-	311.85975	124.6
[M+NH4]+	330.90085	145.5
[M+K]+	351.83019	138.3
[M+H-H2O]+	295.86429	120.8
[M+HCOO]-	357.86523	139.7
[M+CH3COO]-	371.88088	140.9
[M+Na-2H]-	333.84170	127.3
[M]+	312.86648	133.0
[M]-	312.86758	133.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe