CID 5380710

5-bromo-4-chloro-7h-pyrrolo[2,3-d]pyrimidine

Structural Information

Molecular Formula
C6H3BrClN3
SMILES
C1=C(C2=C(N1)N=CN=C2Cl)Br
InChI
InChI=1S/C6H3BrClN3/c7-3-1-9-6-4(3)5(8)10-2-11-6/h1-2H,(H,9,10,11)
InChIKey
OXLMTRZWMHIZBY-UHFFFAOYSA-N
Compound name
5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

726
Patents

230.91989 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.927166 133.5
[M+Na]+ 253.909108 150.0
[M-H]- 229.912614 136.6
[M+NH4]+ 248.953713 154.8
[M+K]+ 269.883048 136.7
[M+H-H2O]+ 213.917150 133.6
[M+HCOO]- 275.918091 149.1
[M+CH3COO]- 289.933741 149.3
[M+Na-2H]- 251.894556 143.5
[M]+ 230.91934142 154.1
[M]- 230.92043858 154.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe