CID 3054254

Brn 0546489

Structural Information

Molecular Formula
C16H17N3O
SMILES
CCN1C(=C2C(=NC(=O)NC2=C1C3=CC=CC=C3)C)C
InChI
InChI=1S/C16H17N3O/c1-4-19-11(3)13-10(2)17-16(20)18-14(13)15(19)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H,18,20)
InChIKey
ZNLTVBSSTKOTEY-UHFFFAOYSA-N
Compound name
6-ethyl-4,5-dimethyl-7-phenyl-1H-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

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.14446 162.8
[M+Na]+ 290.12640 175.4
[M-H]- 266.12990 166.7
[M+NH4]+ 285.17100 178.4
[M+K]+ 306.10034 168.6
[M+H-H2O]+ 250.13444 154.2
[M+HCOO]- 312.13538 183.3
[M+CH3COO]- 326.15103 175.3
[M+Na-2H]- 288.11185 166.7
[M]+ 267.13663 166.0
[M]- 267.13773 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.