CID 506368

1-[4-(3-chloro-2-methoxy-5-sulfanyl-benzoyl)piperazin-1-yl]-2-(4-fluoro-1h-indol-3-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C22H19ClFN3O4S
SMILES
COC1=C(C=C(C=C1Cl)S)C(=O)N2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)F
InChI
InChI=1S/C22H19ClFN3O4S/c1-31-20-13(9-12(32)10-15(20)23)21(29)26-5-7-27(8-6-26)22(30)19(28)14-11-25-17-4-2-3-16(24)18(14)17/h2-4,9-11,25,32H,5-8H2,1H3
InChIKey
SBYHVZMGWWQOCX-UHFFFAOYSA-N
Compound name
1-[4-(3-chloro-2-methoxy-5-sulfanylbenzoyl)piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.07687 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.08415 206.0
[M+Na]+ 498.06609 214.5
[M-H]- 474.06959 210.8
[M+NH4]+ 493.11069 213.3
[M+K]+ 514.04003 207.5
[M+H-H2O]+ 458.07413 196.8
[M+HCOO]- 520.07507 209.1
[M+CH3COO]- 534.09072 213.3
[M+Na-2H]- 496.05154 200.5
[M]+ 475.07632 209.7
[M]- 475.07742 209.7
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.