CID 5280245

Schembl1763503

Structural Information

Molecular Formula
C23H19N5O3S
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CN=C34)C5=NC=CS5
InChI
InChI=1S/C23H19N5O3S/c29-20(17-14-26-18-16(6-7-24-19(17)18)21-25-8-13-32-21)23(31)28-11-9-27(10-12-28)22(30)15-4-2-1-3-5-15/h1-8,13-14,26H,9-12H2
InChIKey
WZCLSUIVWDGNJP-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

445.12085 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.12813 201.6
[M+Na]+ 468.11007 208.2
[M-H]- 444.11357 208.6
[M+NH4]+ 463.15467 207.4
[M+K]+ 484.08401 201.7
[M+H-H2O]+ 428.11811 191.7
[M+HCOO]- 490.11905 209.7
[M+CH3COO]- 504.13470 208.5
[M+Na-2H]- 466.09552 197.3
[M]+ 445.12030 201.2
[M]- 445.12140 201.2
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