CID 86720303

1420478-87-0

Structural Information

Molecular Formula
C18H16BrClN4O2
SMILES
C1C[C@H](N(C1)C(=O)OCC2=CC=CC=C2)C3=NC(=C4N3C=CN=C4Cl)Br
InChI
InChI=1S/C18H16BrClN4O2/c19-15-14-16(20)21-8-10-24(14)17(22-15)13-7-4-9-23(13)18(25)26-11-12-5-2-1-3-6-12/h1-3,5-6,8,10,13H,4,7,9,11H2/t13-/m0/s1
InChIKey
BQNYTGLJPKJADU-ZDUSSCGKSA-N
Compound name
benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

434.01453 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.02181 197.5
[M+Na]+ 457.00375 202.6
[M+NH4]+ 452.04835 200.8
[M+K]+ 472.97769 203.7
[M-H]- 433.00725 199.0
[M+Na-2H]- 454.98920 200.4
[M]+ 434.01398 197.7
[M]- 434.01508 197.7
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

patents stripe