CID 71306609

1202864-54-7

Structural Information

Molecular Formula
C11H11BrClN3O2
SMILES
CC(C)(C)OC(=O)N1C=C(C2=C1N=CN=C2Cl)Br
InChI
InChI=1S/C11H11BrClN3O2/c1-11(2,3)18-10(17)16-4-6(12)7-8(13)14-5-15-9(7)16/h4-5H,1-3H3
InChIKey
MLKPVEXAHVARSD-UHFFFAOYSA-N
Compound name
tert-butyl 5-bromo-4-chloropyrrolo[2,3-d]pyrimidine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.97232 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.97960 162.5
[M+Na]+ 353.96154 178.3
[M-H]- 329.96504 167.2
[M+NH4]+ 349.00614 181.0
[M+K]+ 369.93548 166.1
[M+H-H2O]+ 313.96958 162.2
[M+HCOO]- 375.97052 175.9
[M+CH3COO]- 389.98617 201.4
[M+Na-2H]- 351.94699 169.3
[M]+ 330.97177 187.5
[M]- 330.97287 187.5
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.