CID 15958792

Schembl2629101

Structural Information

Molecular Formula
C23H19FN6O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=CC=N5)F
InChI
InChI=1S/C23H19FN6O3/c24-17-14-26-21(30-8-4-7-27-30)19-18(17)16(13-25-19)20(31)23(33)29-11-9-28(10-12-29)22(32)15-5-2-1-3-6-15/h1-8,13-14,25H,9-12H2
InChIKey
YSSKMBQYBUXJIA-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

446.15027 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.15755 201.7
[M+Na]+ 469.13949 208.0
[M-H]- 445.14299 206.2
[M+NH4]+ 464.18409 205.0
[M+K]+ 485.11343 200.7
[M+H-H2O]+ 429.14753 188.4
[M+HCOO]- 491.14847 211.3
[M+CH3COO]- 505.16412 207.7
[M+Na-2H]- 467.12494 197.6
[M]+ 446.14972 198.3
[M]- 446.15082 198.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe