CID 3044514

Brn 0625530

Structural Information

Molecular Formula
C21H19N3O
SMILES
CCN1C(=C2C(=C1C3=CC=CC=C3)NC(=O)N=C2C4=CC=CC=C4)C
InChI
InChI=1S/C21H19N3O/c1-3-24-14(2)17-18(15-10-6-4-7-11-15)22-21(25)23-19(17)20(24)16-12-8-5-9-13-16/h4-13H,3H2,1-2H3,(H,23,25)
InChIKey
AAGDEGZQIOBHQB-UHFFFAOYSA-N
Compound name
6-ethyl-5-methyl-4,7-diphenyl-1H-pyrrolo[3,4-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

329.1528 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.16008 180.5
[M+Na]+ 352.14202 192.0
[M-H]- 328.14552 187.2
[M+NH4]+ 347.18662 192.7
[M+K]+ 368.11596 183.4
[M+H-H2O]+ 312.15006 170.0
[M+HCOO]- 374.15100 200.3
[M+CH3COO]- 388.16665 191.5
[M+Na-2H]- 350.12747 183.9
[M]+ 329.15225 182.5
[M]- 329.15335 182.5
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