CID 137965632

Methyl 5-bromo-4-chloro-7h-pyrrolo[2,3-d]pyrimidine-6-carboxylate

Structural Information

Molecular Formula
C8H5BrClN3O2
SMILES
COC(=O)C1=C(C2=C(N1)N=CN=C2Cl)Br
InChI
InChI=1S/C8H5BrClN3O2/c1-15-8(14)5-4(9)3-6(10)11-2-12-7(3)13-5/h2H,1H3,(H,11,12,13)
InChIKey
JFNIIPONDXCDEV-UHFFFAOYSA-N
Compound name
methyl 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.92538 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.932656 146.5
[M+Na]+ 311.914598 162.7
[M-H]- 287.918104 150.0
[M+NH4]+ 306.959203 165.7
[M+K]+ 327.888538 149.8
[M+H-H2O]+ 271.922640 146.4
[M+HCOO]- 333.923581 161.1
[M+CH3COO]- 347.939231 191.7
[M+Na-2H]- 309.900046 153.8
[M]+ 288.92483142 169.5
[M]- 288.92592858 169.5
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.