CID 5495838

Schembl1763506

Structural Information

Molecular Formula
C21H19ClN4O4
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)Cl
InChI
InChI=1S/C21H19ClN4O4/c1-30-15-12-24-19(22)17-16(15)14(11-23-17)18(27)21(29)26-9-7-25(8-10-26)20(28)13-5-3-2-4-6-13/h2-6,11-12,23H,7-10H2,1H3
InChIKey
VQJJWISPVZSFGN-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

426.1095 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.11678 196.5
[M+Na]+ 449.09872 203.5
[M-H]- 425.10222 200.7
[M+NH4]+ 444.14332 203.0
[M+K]+ 465.07266 197.1
[M+H-H2O]+ 409.10676 185.5
[M+HCOO]- 471.10770 204.1
[M+CH3COO]- 485.12335 203.8
[M+Na-2H]- 447.08417 194.8
[M]+ 426.10895 197.6
[M]- 426.11005 197.6
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