CID 506350

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

Structural Information

Molecular Formula
C22H20FN3O3S
SMILES
CC1=CC(=C(C=C1)S)C(=O)N2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)F
InChI
InChI=1S/C22H20FN3O3S/c1-13-5-6-18(30)14(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/h2-6,11-12,24,30H,7-10H2,1H3
InChIKey
FUIZPYGYGOKFEK-UHFFFAOYSA-N
Compound name
1-(4-fluoro-1H-indol-3-yl)-2-[4-(5-methyl-2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.12094 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.12822 199.1
[M+Na]+ 448.11016 206.6
[M-H]- 424.11366 203.6
[M+NH4]+ 443.15476 207.4
[M+K]+ 464.08410 199.8
[M+H-H2O]+ 408.11820 189.3
[M+HCOO]- 470.11914 206.5
[M+CH3COO]- 484.13479 206.6
[M+Na-2H]- 446.09561 194.1
[M]+ 425.12039 198.7
[M]- 425.12149 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.