CID 71233875

(s)-benzyl 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate

Structural Information

Molecular Formula
C18H18BrN5O2
SMILES
C1C[C@H](N(C1)C(=O)OCC2=CC=CC=C2)C3=NC(=C4N3C=CN=C4N)Br
InChI
InChI=1S/C18H18BrN5O2/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,(H2,20,21)/t13-/m0/s1
InChIKey
DLXYYJDQLZHBNU-ZDUSSCGKSA-N
Compound name
benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

415.0644 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.07168 187.4
[M+Na]+ 438.05362 198.4
[M-H]- 414.05712 196.1
[M+NH4]+ 433.09822 200.5
[M+K]+ 454.02756 186.4
[M+H-H2O]+ 398.06166 184.1
[M+HCOO]- 460.06260 204.4
[M+CH3COO]- 474.07825 198.8
[M+Na-2H]- 436.03907 188.7
[M]+ 415.06385 206.2
[M]- 415.06495 206.2
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