CID 3078669

122113-25-1

Structural Information

Molecular Formula
C16H16N4O
SMILES
CN1C(=O)CC2=CN=C(N=C21)N3CCC4=CC=CC=C4C3
InChI
InChI=1S/C16H16N4O/c1-19-14(21)8-13-9-17-16(18-15(13)19)20-7-6-11-4-2-3-5-12(11)10-20/h2-5,9H,6-8,10H2,1H3
InChIKey
CDDGZUUBBQUOEA-UHFFFAOYSA-N
Compound name
2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.13242 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13970 167.7
[M+Na]+ 303.12164 176.9
[M-H]- 279.12514 170.7
[M+NH4]+ 298.16624 181.8
[M+K]+ 319.09558 170.7
[M+H-H2O]+ 263.12968 156.9
[M+HCOO]- 325.13062 182.1
[M+CH3COO]- 339.14627 177.8
[M+Na-2H]- 301.10709 171.1
[M]+ 280.13187 165.5
[M]- 280.13297 165.5
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

No patent data available for this compound.