CID 506370

1-(4-chloro-1h-indol-3-yl)-2-[4-(3-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione

Structural Information

Molecular Formula
C21H18ClN3O3S
SMILES
C1CN(CCN1C(=O)C2=CC(=CC=C2)S)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)Cl
InChI
InChI=1S/C21H18ClN3O3S/c22-16-5-2-6-17-18(16)15(12-23-17)19(26)21(28)25-9-7-24(8-10-25)20(27)13-3-1-4-14(29)11-13/h1-6,11-12,23,29H,7-10H2
InChIKey
NWWDMRQGCCLRSJ-UHFFFAOYSA-N
Compound name
1-(4-chloro-1H-indol-3-yl)-2-[4-(3-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.07574 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.08302 196.6
[M+Na]+ 450.06496 204.4
[M-H]- 426.06846 202.3
[M+NH4]+ 445.10956 205.6
[M+K]+ 466.03890 197.2
[M+H-H2O]+ 410.07300 188.2
[M+HCOO]- 472.07394 201.0
[M+CH3COO]- 486.08959 204.5
[M+Na-2H]- 448.05041 193.1
[M]+ 427.07519 198.7
[M]- 427.07629 198.7
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.