PubChemLite - Schembl6441395 (C23H16Cl3FN6O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=N2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NOC(=N5)C(Cl)(Cl)Cl

InChI

InChI=1S/C23H16Cl3FN6O4/c24-23(25,26)22-30-19(31-37-22)12-4-5-14(27)16-13(11-29-17(12)16)18(34)21(36)33-9-7-32(8-10-33)20(35)15-3-1-2-6-28-15/h1-6,11,29H,7-10H2

InChIKey

WAAFHBLUTGJIBT-UHFFFAOYSA-N

Compound name

1-[4-fluoro-7-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-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]+	565.03554	216.2
[M+Na]+	587.01748	223.9
[M-H]-	563.02098	219.8
[M+NH4]+	582.06208	215.8
[M+K]+	602.99142	218.2
[M+H-H2O]+	547.02552	203.1
[M+HCOO]-	609.02646	208.7
[M+CH3COO]-	623.04211	220.5
[M+Na-2H]-	585.00293	211.2
[M]+	564.02771	218.4
[M]-	564.02881	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.03554

216.2

[M+Na]+

587.01748

223.9

[M-H]-

563.02098

219.8

[M+NH4]+

582.06208

215.8

[M+K]+

602.99142

218.2

[M+H-H2O]+

547.02552

203.1

[M+HCOO]-

609.02646

208.7

[M+CH3COO]-

623.04211

220.5

[M+Na-2H]-

585.00293

211.2

[M]+

564.02771

218.4

[M]-

564.02881

218.4

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

Schembl6441395

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe