CID 5495826

Schembl1763354

Structural Information

Molecular Formula
C20H17ClN4O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C=CN=C4Cl
InChI
InChI=1S/C20H17ClN4O3/c21-18-16-14(6-7-22-18)15(12-23-16)17(26)20(28)25-10-8-24(9-11-25)19(27)13-4-2-1-3-5-13/h1-7,12,23H,8-11H2
InChIKey
GWYDTPSSOBOLQT-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

396.0989 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.10618 189.7
[M+Na]+ 419.08812 196.5
[M-H]- 395.09162 193.6
[M+NH4]+ 414.13272 197.2
[M+K]+ 435.06206 189.4
[M+H-H2O]+ 379.09616 178.6
[M+HCOO]- 441.09710 197.5
[M+CH3COO]- 455.11275 197.2
[M+Na-2H]- 417.07357 189.0
[M]+ 396.09835 188.7
[M]- 396.09945 188.7
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.