PubChemLite - Schembl12215219 (C22H19FN6O3)

Structural Information

Molecular Formula

SMILES

CC1=NC(=CC=C1)N2CCN(CC2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NOC=N5

InChI

InChI=1S/C22H19FN6O3/c1-13-3-2-4-17(26-13)28-7-9-29(10-8-28)22(31)20(30)15-11-24-19-14(21-25-12-32-27-21)5-6-16(23)18(15)19/h2-6,11-12,24H,7-10H2,1H3

InChIKey

KZGUXCPBOOGTQP-UHFFFAOYSA-N

Compound name

1-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]-2-[4-(6-methylpyridin-2-yl)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]+	435.15755	200.9
[M+Na]+	457.13949	209.0
[M-H]-	433.14299	206.2
[M+NH4]+	452.18409	203.8
[M+K]+	473.11343	202.5
[M+H-H2O]+	417.14753	187.9
[M+HCOO]-	479.14847	210.6
[M+CH3COO]-	493.16412	207.7
[M+Na-2H]-	455.12494	197.0
[M]+	434.14972	199.4
[M]-	434.15082	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.15755

200.9

[M+Na]+

457.13949

209.0

[M-H]-

433.14299

206.2

[M+NH4]+

452.18409

203.8

[M+K]+

473.11343

202.5

[M+H-H2O]+

417.14753

187.9

[M+HCOO]-

479.14847

210.6

[M+CH3COO]-

493.16412

207.7

[M+Na-2H]-

455.12494

197.0

[M]+

434.14972

199.4

[M]-

434.15082

199.4

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

Schembl12215219

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe