CID 3054119

Brn 0547522

Structural Information

Molecular Formula
C16H17N3O
SMILES
CCN1C2=C(NC(=C2C(=NC1=O)C)C)C3=CC=CC=C3
InChI
InChI=1S/C16H17N3O/c1-4-19-15-13(11(3)18-16(19)20)10(2)17-14(15)12-8-6-5-7-9-12/h5-9,17H,4H2,1-3H3
InChIKey
ILMXUQDURRVPOC-UHFFFAOYSA-N
Compound name
1-ethyl-4,5-dimethyl-7-phenyl-6H-pyrrolo[3,4-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.13718 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.144456 162.8
[M+Na]+ 290.126398 175.4
[M-H]- 266.129904 166.7
[M+NH4]+ 285.171003 178.4
[M+K]+ 306.100338 168.6
[M+H-H2O]+ 250.134440 154.2
[M+HCOO]- 312.135381 183.3
[M+CH3COO]- 326.151031 175.3
[M+Na-2H]- 288.111846 166.7
[M]+ 267.13663142 166.0
[M]- 267.13772858 166.0
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

No patent data available for this compound.