PubChemLite - Schembl6442030 (C24H17Cl3FN5O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NOC(=N5)C(Cl)(Cl)Cl

InChI

InChI=1S/C24H17Cl3FN5O4/c25-24(26,27)23-30-20(31-37-23)14-6-7-16(28)17-15(12-29-18(14)17)19(34)22(36)33-10-8-32(9-11-33)21(35)13-4-2-1-3-5-13/h1-7,12,29H,8-11H2

InChIKey

MXSZWRTVLQTTAS-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	564.04028	218.7
[M+Na]+	586.02222	226.2
[M-H]-	562.02572	223.4
[M+NH4]+	581.06682	219.7
[M+K]+	601.99616	220.5
[M+H-H2O]+	546.03026	206.4
[M+HCOO]-	608.03120	212.3
[M+CH3COO]-	622.04685	223.3
[M+Na-2H]-	584.00767	213.3
[M]+	563.03245	221.1
[M]-	563.03355	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.04028

218.7

[M+Na]+

586.02222

226.2

[M-H]-

562.02572

223.4

[M+NH4]+

581.06682

219.7

[M+K]+

601.99616

220.5

[M+H-H2O]+

546.03026

206.4

[M+HCOO]-

608.03120

212.3

[M+CH3COO]-

622.04685

223.3

[M+Na-2H]-

584.00767

213.3

[M]+

563.03245

221.1

[M]-

563.03355

221.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl6442030

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe