CID 506434

1-(4-benzoylpiperazin-1-yl)-2-[1-(2-chloroethyl)-4-fluoro-indol-3-yl]ethane-1,2-dione

Structural Information

Molecular Formula
C23H21ClFN3O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CN(C4=C3C(=CC=C4)F)CCCl
InChI
InChI=1S/C23H21ClFN3O3/c24-9-10-28-15-17(20-18(25)7-4-8-19(20)28)21(29)23(31)27-13-11-26(12-14-27)22(30)16-5-2-1-3-6-16/h1-8,15H,9-14H2
InChIKey
RINSQABJZINVKG-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[1-(2-chloroethyl)-4-fluoroindol-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.12555 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.13283 202.7
[M+Na]+ 464.11477 209.6
[M-H]- 440.11827 207.6
[M+NH4]+ 459.15937 210.7
[M+K]+ 480.08871 202.3
[M+H-H2O]+ 424.12281 190.7
[M+HCOO]- 486.12375 211.2
[M+CH3COO]- 500.13940 210.0
[M+Na-2H]- 462.10022 199.3
[M]+ 441.12500 203.4
[M]- 441.12610 203.4
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.