CID 135537326

6-bromo-7-[(4-chlorophenyl)methyl]-4-oxo-3h-pyrrolo[2,3-d]pyrimidine-5-carboxamide

Structural Information

Molecular Formula
C14H10BrClN4O2
SMILES
C1=CC(=CC=C1CN2C3=C(C(=C2Br)C(=O)N)C(=O)NC=N3)Cl
InChI
InChI=1S/C14H10BrClN4O2/c15-11-9(12(17)21)10-13(18-6-19-14(10)22)20(11)5-7-1-3-8(16)4-2-7/h1-4,6H,5H2,(H2,17,21)(H,18,19,22)
InChIKey
IULZZUWTNZDORR-UHFFFAOYSA-N
Compound name
6-bromo-7-[(4-chlorophenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.96756 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.97484 172.5
[M+Na]+ 402.95678 187.7
[M-H]- 378.96028 178.6
[M+NH4]+ 398.00138 187.4
[M+K]+ 418.93072 172.6
[M+H-H2O]+ 362.96482 170.8
[M+HCOO]- 424.96576 186.7
[M+CH3COO]- 438.98141 185.5
[M+Na-2H]- 400.94223 176.9
[M]+ 379.96701 193.9
[M]- 379.96811 193.9
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.