PubChemLite - Schembl6445392 (C29H21F2N5O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NC(=NO5)C6=CC=C(C=C6)F

InChI

InChI=1S/C29H21F2N5O4/c30-19-8-6-17(7-9-19)26-33-27(40-34-26)20-10-11-22(31)23-21(16-32-24(20)23)25(37)29(39)36-14-12-35(13-15-36)28(38)18-4-2-1-3-5-18/h1-11,16,32H,12-15H2

InChIKey

AHCBECQFYXNRTB-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-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]+	542.16348	223.6
[M+Na]+	564.14542	229.9
[M-H]-	540.14892	231.9
[M+NH4]+	559.19002	222.7
[M+K]+	580.11936	222.8
[M+H-H2O]+	524.15346	209.2
[M+HCOO]-	586.15440	231.5
[M+CH3COO]-	600.17005	228.5
[M+Na-2H]-	562.13087	216.7
[M]+	541.15565	220.9
[M]-	541.15675	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.16348

223.6

[M+Na]+

564.14542

229.9

[M-H]-

540.14892

231.9

[M+NH4]+

559.19002

222.7

[M+K]+

580.11936

222.8

[M+H-H2O]+

524.15346

209.2

[M+HCOO]-

586.15440

231.5

[M+CH3COO]-

600.17005

228.5

[M+Na-2H]-

562.13087

216.7

[M]+

541.15565

220.9

[M]-

541.15675

220.9

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

Schembl6445392

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe