CID 45789780

5-bromo-2-chloro-7h-pyrrolo[2,3-d]pyrimidine

Structural Information

Molecular Formula

C₆H₃BrClN₃

SMILES

C1=C(C2=CN=C(N=C2N1)Cl)Br

InChI

InChI=1S/C6H3BrClN3/c7-4-2-9-5-3(4)1-10-6(8)11-5/h1-2H,(H,9,10,11)

InChIKey

SQQIUDPUHXGYOS-UHFFFAOYSA-N

Compound name

5-bromo-2-chloro-7H-pyrrolo[2,3-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 230.91989 Da
Monoisotopic Mass: 2.3
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]+	231.92717	141.2
[M+Na]+	253.90911	146.9
[M+NH4]+	248.95371	146.3
[M+K]+	269.88305	147.2
[M-H]-	229.91261	140.6
[M+Na-2H]-	251.89456	144.9
[M]+	230.91934	140.9
[M]-	230.92044	140.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe