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 190.4
[M+Na]+ 457.00375 203.4
[M-H]- 433.00725 199.3
[M+NH4]+ 452.04835 204.2
[M+K]+ 472.97769 190.5
[M+H-H2O]+ 417.01179 187.5
[M+HCOO]- 479.01273 202.5
[M+CH3COO]- 493.02838 202.2
[M+Na-2H]- 454.98920 191.3
[M]+ 434.01398 212.5
[M]- 434.01508 212.5
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

patents stripe