PubChemLite - Chembl2315365 (C24H19FN6O4S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C(=O)NC5=NN=CS5

InChI

InChI=1S/C24H19FN6O4S/c25-17-7-6-15(21(33)28-24-29-27-13-36-24)19-18(17)16(12-26-19)20(32)23(35)31-10-8-30(9-11-31)22(34)14-4-2-1-3-5-14/h1-7,12-13,26H,8-11H2,(H,28,29,33)

InChIKey

YICRGOSXJZBRNF-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3,4-thiadiazol-2-yl)-1H-indole-7-carboxamide

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]+	507.12453	210.9
[M+Na]+	529.10647	216.4
[M-H]-	505.10997	217.1
[M+NH4]+	524.15107	213.9
[M+K]+	545.08041	210.3
[M+H-H2O]+	489.11451	200.6
[M+HCOO]-	551.11545	218.1
[M+CH3COO]-	565.13110	216.6
[M+Na-2H]-	527.09192	206.3
[M]+	506.11670	210.1
[M]-	506.11780	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.12453

210.9

[M+Na]+

529.10647

216.4

[M-H]-

505.10997

217.1

[M+NH4]+

524.15107

213.9

[M+K]+

545.08041

210.3

[M+H-H2O]+

489.11451

200.6

[M+HCOO]-

551.11545

218.1

[M+CH3COO]-

565.13110

216.6

[M+Na-2H]-

527.09192

206.3

[M]+

506.11670

210.1

[M]-

506.11780

210.1

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

Chembl2315365

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe