CID 15958790

Schembl2629099

Structural Information

Molecular Formula
C22H18FN7O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5N=CC=N5)F
InChI
InChI=1S/C22H18FN7O3/c23-16-13-25-20(30-26-6-7-27-30)18-17(16)15(12-24-18)19(31)22(33)29-10-8-28(9-11-29)21(32)14-4-2-1-3-5-14/h1-7,12-13,24H,8-11H2
InChIKey
PMORBFGPKRCTBY-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(triazol-2-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

21
Patents

447.1455 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.15278 200.9
[M+Na]+ 470.13472 207.6
[M-H]- 446.13822 204.4
[M+NH4]+ 465.17932 202.9
[M+K]+ 486.10866 200.2
[M+H-H2O]+ 430.14276 187.3
[M+HCOO]- 492.14370 209.5
[M+CH3COO]- 506.15935 206.6
[M+Na-2H]- 468.12017 197.3
[M]+ 447.14495 197.7
[M]- 447.14605 197.7
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