CID 3078687

122113-36-4

Structural Information

Molecular Formula
C18H19N5O2
SMILES
CN1C(=O)CC2=CN=C(N=C21)N3CCN(CC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C18H19N5O2/c1-21-15(24)11-14-12-19-18(20-16(14)21)23-9-7-22(8-10-23)17(25)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
InChIKey
LQGAZJJLXDICNA-UHFFFAOYSA-N
Compound name
2-(4-benzoylpiperazin-1-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

337.15387 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.16115 183.0
[M+Na]+ 360.14309 190.0
[M-H]- 336.14659 186.5
[M+NH4]+ 355.18769 191.6
[M+K]+ 376.11703 183.9
[M+H-H2O]+ 320.15113 170.6
[M+HCOO]- 382.15207 194.8
[M+CH3COO]- 396.16772 191.0
[M+Na-2H]- 358.12854 182.7
[M]+ 337.15332 179.3
[M]- 337.15442 179.3
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.