CID 507813

Schembl6445398

Structural Information

Molecular Formula
C25H20FN5O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=CN=CN=C5
InChI
InChI=1S/C25H20FN5O3/c26-20-7-6-18(17-12-27-15-28-13-17)22-21(20)19(14-29-22)23(32)25(34)31-10-8-30(9-11-31)24(33)16-4-2-1-3-5-16/h1-7,12-15,29H,8-11H2
InChIKey
QOVAKKWJWGRYRE-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrimidin-5-yl-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

457.15503 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.16231 207.4
[M+Na]+ 480.14425 213.0
[M-H]- 456.14775 211.9
[M+NH4]+ 475.18885 209.4
[M+K]+ 496.11819 204.8
[M+H-H2O]+ 440.15229 193.0
[M+HCOO]- 502.15323 216.4
[M+CH3COO]- 516.16888 212.7
[M+Na-2H]- 478.12970 205.5
[M]+ 457.15448 202.9
[M]- 457.15558 202.9
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.