CID 5280145

Schembl1763406

Structural Information

Molecular Formula
C23H19N5O3S
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C=CN=C4C5=NC=CS5
InChI
InChI=1S/C23H19N5O3S/c29-20(17-14-26-18-16(17)6-7-24-19(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
LXALLYXWMODNBR-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
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

No literature data available for this compound.

Patent stripe

patents stripe