PubChemLite - Schembl12151873 (C24H20FN5O2S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=N)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NC=CS5

InChI

InChI=1S/C24H20FN5O2S/c25-18-7-6-16(23-27-8-13-33-23)20-19(18)17(14-28-20)21(31)24(32)30-11-9-29(10-12-30)22(26)15-4-2-1-3-5-15/h1-8,13-14,26,28H,9-12H2

InChIKey

VXQCBGUHVMCHOI-UHFFFAOYSA-N

Compound name

1-[4-(benzenecarboximidoyl)piperazin-1-yl]-2-[4-fluoro-7-(1,3-thiazol-2-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]+	462.13945	204.8
[M+Na]+	484.12139	211.3
[M-H]-	460.12489	211.8
[M+NH4]+	479.16599	211.3
[M+K]+	500.09533	203.6
[M+H-H2O]+	444.12943	194.5
[M+HCOO]-	506.13037	213.7
[M+CH3COO]-	520.14602	211.5
[M+Na-2H]-	482.10684	200.0
[M]+	461.13162	202.1
[M]-	461.13272	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.13945

204.8

[M+Na]+

484.12139

211.3

[M-H]-

460.12489

211.8

[M+NH4]+

479.16599

211.3

[M+K]+

500.09533

203.6

[M+H-H2O]+

444.12943

194.5

[M+HCOO]-

506.13037

213.7

[M+CH3COO]-

520.14602

211.5

[M+Na-2H]-

482.10684

200.0

[M]+

461.13162

202.1

[M]-

461.13272

202.1

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

Schembl12151873

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe