CID 506281

[3-[4-[2-(4-chloro-1h-indol-3-yl)-2-oxo-acetyl]piperazine-1-carbonyl]phenyl] acetate

Structural Information

Molecular Formula
C23H20ClN3O5
SMILES
CC(=O)OC1=CC=CC(=C1)C(=O)N2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)Cl
InChI
InChI=1S/C23H20ClN3O5/c1-14(28)32-16-5-2-4-15(12-16)22(30)26-8-10-27(11-9-26)23(31)21(29)17-13-25-19-7-3-6-18(24)20(17)19/h2-7,12-13,25H,8-11H2,1H3
InChIKey
WJUFYQFVABARIK-UHFFFAOYSA-N
Compound name
[3-[4-[2-(4-chloro-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carbonyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.10916 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.11644 202.0
[M+Na]+ 476.09838 207.9
[M-H]- 452.10188 207.4
[M+NH4]+ 471.14298 208.6
[M+K]+ 492.07232 202.2
[M+H-H2O]+ 436.10642 191.9
[M+HCOO]- 498.10736 209.8
[M+CH3COO]- 512.12301 226.4
[M+Na-2H]- 474.08383 198.6
[M]+ 453.10861 203.5
[M]- 453.10971 203.5
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.