PubChemLite - Schembl6442906 (C23H19FN6O3)

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=NN5

InChI

InChI=1S/C23H19FN6O3/c24-17-7-6-15(21-26-13-27-28-21)19-18(17)16(12-25-19)20(31)23(33)30-10-8-29(9-11-30)22(32)14-4-2-1-3-5-14/h1-7,12-13,25H,8-11H2,(H,26,27,28)

InChIKey

UUMXJGKYKDQJGY-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-1,2,4-triazol-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]+	447.15755	201.2
[M+Na]+	469.13949	207.1
[M-H]-	445.14299	204.6
[M+NH4]+	464.18409	203.9
[M+K]+	485.11343	199.2
[M+H-H2O]+	429.14753	188.4
[M+HCOO]-	491.14847	209.5
[M+CH3COO]-	505.16412	206.7
[M+Na-2H]-	467.12494	196.9
[M]+	446.14972	196.3
[M]-	446.15082	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.15755

201.2

[M+Na]+

469.13949

207.1

[M-H]-

445.14299

204.6

[M+NH4]+

464.18409

203.9

[M+K]+

485.11343

199.2

[M+H-H2O]+

429.14753

188.4

[M+HCOO]-

491.14847

209.5

[M+CH3COO]-

505.16412

206.7

[M+Na-2H]-

467.12494

196.9

[M]+

446.14972

196.3

[M]-

446.15082

196.3

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

Schembl6442906

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe