CID 25231165

1131992-30-7

Structural Information

Molecular Formula

C₆H₂BrCl₂N₃

SMILES

C1=C(NC2=C1C(=NC(=N2)Cl)Cl)Br

InChI

InChI=1S/C6H2BrCl2N3/c7-3-1-2-4(8)11-6(9)12-5(2)10-3/h1H,(H,10,11,12)

InChIKey

QFWRTHITCIOTSI-UHFFFAOYSA-N

Compound name

6-bromo-2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 264.88092 Da
Monoisotopic Mass: 3.6
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]+	265.88820	137.7
[M+Na]+	287.87014	155.4
[M-H]-	263.87364	140.4
[M+NH4]+	282.91474	158.3
[M+K]+	303.84408	140.9
[M+H-H2O]+	247.87818	138.2
[M+HCOO]-	309.87912	148.2
[M+CH3COO]-	323.89477	153.1
[M+Na-2H]-	285.85559	146.3
[M]+	264.88037	159.1
[M]-	264.88147	159.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe