CID 15958922

Schembl2629013

Structural Information

Molecular Formula
C21H18ClN5O4
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C(=O)N)Cl
InChI
InChI=1S/C21H18ClN5O4/c22-14-11-25-17(19(23)29)16-15(14)13(10-24-16)18(28)21(31)27-8-6-26(7-9-27)20(30)12-4-2-1-3-5-12/h1-5,10-11,24H,6-9H2,(H2,23,29)
InChIKey
PCYWUJXAGDTAHG-UHFFFAOYSA-N
Compound name
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

439.10474 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.11202 198.0
[M+Na]+ 462.09396 204.0
[M-H]- 438.09746 202.0
[M+NH4]+ 457.13856 203.3
[M+K]+ 478.06790 197.6
[M+H-H2O]+ 422.10200 187.5
[M+HCOO]- 484.10294 205.4
[M+CH3COO]- 498.11859 204.6
[M+Na-2H]- 460.07941 195.5
[M]+ 439.10419 196.6
[M]- 439.10529 196.6
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