CID 2813282

6-benzyl-2-(tert-butyl)-6,7-dihydro-4h-pyrazolo[1,5-a]pyrrolo[3,4-d]pyrimidine-5,8-dione

Structural Information

Molecular Formula
C19H20N4O2
SMILES
CC(C)(C)C1=CC2=NC3=C(CN(C3=O)CC4=CC=CC=C4)C(=O)N2N1
InChI
InChI=1S/C19H20N4O2/c1-19(2,3)14-9-15-20-16-13(17(24)23(15)21-14)11-22(18(16)25)10-12-7-5-4-6-8-12/h4-9,21H,10-11H2,1-3H3
InChIKey
FEVIKHXUNPKMJB-UHFFFAOYSA-N
Compound name
5-benzyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

4
Patents

336.15863 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.165906 184.4
[M+Na]+ 359.147848 195.9
[M-H]- 335.151354 188.2
[M+NH4]+ 354.192453 198.2
[M+K]+ 375.121788 189.1
[M+H-H2O]+ 319.155890 175.9
[M+HCOO]- 381.156831 200.2
[M+CH3COO]- 395.172481 194.9
[M+Na-2H]- 357.133296 186.2
[M]+ 336.15808142 187.4
[M]- 336.15917858 187.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe