CID 506345

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

Structural Information

Molecular Formula
C22H20FN3O4S
SMILES
COC1=CC(=C(C=C1)C(=O)N2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)F)S
InChI
InChI=1S/C22H20FN3O4S/c1-30-13-5-6-14(18(31)11-13)21(28)25-7-9-26(10-8-25)22(29)20(27)15-12-24-17-4-2-3-16(23)19(15)17/h2-6,11-12,24,31H,7-10H2,1H3
InChIKey
DBVNXEAYAMNRSB-UHFFFAOYSA-N
Compound name
1-(4-fluoro-1H-indol-3-yl)-2-[4-(4-methoxy-2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.11584 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.12312 201.8
[M+Na]+ 464.10506 208.9
[M-H]- 440.10856 206.2
[M+NH4]+ 459.14966 209.2
[M+K]+ 480.07900 202.8
[M+H-H2O]+ 424.11310 191.9
[M+HCOO]- 486.11404 209.4
[M+CH3COO]- 500.12969 209.0
[M+Na-2H]- 462.09051 197.1
[M]+ 441.11529 202.7
[M]- 441.11639 202.7
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.