CID 44558540

57054-90-7

Structural Information

Molecular Formula
C8H9BrClN3
SMILES
C1CCN(C1)C2=NC(=NC=C2Br)Cl
InChI
InChI=1S/C8H9BrClN3/c9-6-5-11-8(10)12-7(6)13-3-1-2-4-13/h5H,1-4H2
InChIKey
DZUHQNZYRAYTGU-UHFFFAOYSA-N
Compound name
5-bromo-2-chloro-4-pyrrolidin-1-ylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.96683 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.97411 145.7
[M+Na]+ 283.95605 158.8
[M-H]- 259.95955 151.0
[M+NH4]+ 279.00065 165.0
[M+K]+ 299.92999 146.5
[M+H-H2O]+ 243.96409 144.3
[M+HCOO]- 305.96503 159.4
[M+CH3COO]- 319.98068 160.0
[M+Na-2H]- 281.94150 151.5
[M]+ 260.96628 163.4
[M]- 260.96738 163.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.