CID 91933772

1638767-44-8

Structural Information

Molecular Formula
C8H6BrN3O2
SMILES
COC(=O)C1=NC=C2C(=CNC2=N1)Br
InChI
InChI=1S/C8H6BrN3O2/c1-14-8(13)7-10-2-4-5(9)3-11-6(4)12-7/h2-3H,1H3,(H,10,11,12)
InChIKey
PCVIPDFMIIGETG-UHFFFAOYSA-N
Compound name
methyl 5-bromo-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.96434 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.971616 142.6
[M+Na]+ 277.953558 157.0
[M-H]- 253.957064 145.9
[M+NH4]+ 272.998163 162.0
[M+K]+ 293.927498 145.9
[M+H-H2O]+ 237.961600 142.0
[M+HCOO]- 299.962541 161.7
[M+CH3COO]- 313.978191 187.0
[M+Na-2H]- 275.939006 150.9
[M]+ 254.96379142 163.6
[M]- 254.96488858 163.6
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.