CID 3078671

122113-26-2

Structural Information

Molecular Formula
C18H20N4O3
SMILES
CN1C(=O)CC2=CN=C(N=C21)N3CCC4=CC(=C(C=C4C3)OC)OC
InChI
InChI=1S/C18H20N4O3/c1-21-16(23)8-12-9-19-18(20-17(12)21)22-5-4-11-6-14(24-2)15(25-3)7-13(11)10-22/h6-7,9H,4-5,8,10H2,1-3H3
InChIKey
KMZKREATKZMRCW-UHFFFAOYSA-N
Compound name
2-(6,7-dimethoxy-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

340.15353 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.16081 183.6
[M+Na]+ 363.14275 193.2
[M-H]- 339.14625 187.0
[M+NH4]+ 358.18735 195.6
[M+K]+ 379.11669 188.0
[M+H-H2O]+ 323.15079 172.9
[M+HCOO]- 385.15173 197.5
[M+CH3COO]- 399.16738 193.2
[M+Na-2H]- 361.12820 184.7
[M]+ 340.15298 185.7
[M]- 340.15408 185.7
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.