CID 3054114

1h-pyrrolo(3,4-d)pyrimidin-2(3h)-one, 1,3-diethyl-4,5-dimethyl-7-phenyl-, hydrochloride, hemihydrate

Structural Information

Molecular Formula
C18H21N3O
SMILES
CCN1C(=C2C(=NC(=C2N(C1=O)CC)C3=CC=CC=C3)C)C
InChI
InChI=1S/C18H21N3O/c1-5-20-13(4)15-12(3)19-16(14-10-8-7-9-11-14)17(15)21(6-2)18(20)22/h7-11H,5-6H2,1-4H3
InChIKey
YGZAKCYVWTZDHJ-UHFFFAOYSA-N
Compound name
1,3-diethyl-4,5-dimethyl-7-phenylpyrrolo[3,4-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.16846 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.17574 172.4
[M+Na]+ 318.15768 184.4
[M-H]- 294.16118 177.3
[M+NH4]+ 313.20228 187.7
[M+K]+ 334.13162 178.3
[M+H-H2O]+ 278.16572 163.3
[M+HCOO]- 340.16666 192.3
[M+CH3COO]- 354.18231 184.5
[M+Na-2H]- 316.14313 173.9
[M]+ 295.16791 177.0
[M]- 295.16901 177.0
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.