PubChemLite - Schembl6443945 (C25H19ClFN3O3S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=CC=C(S5)Cl

InChI

InChI=1S/C25H19ClFN3O3S/c26-20-9-8-19(34-20)16-6-7-18(27)21-17(14-28-22(16)21)23(31)25(33)30-12-10-29(11-13-30)24(32)15-4-2-1-3-5-15/h1-9,14,28H,10-13H2

InChIKey

JWHZPLRGTBGEBQ-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-(5-chlorothiophen-2-yl)-4-fluoro-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]+	496.08925	213.7
[M+Na]+	518.07119	221.8
[M-H]-	494.07469	222.0
[M+NH4]+	513.11579	221.6
[M+K]+	534.04513	213.9
[M+H-H2O]+	478.07923	204.4
[M+HCOO]-	540.08017	218.1
[M+CH3COO]-	554.09582	220.9
[M+Na-2H]-	516.05664	206.2
[M]+	495.08142	215.5
[M]-	495.08252	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.08925

213.7

[M+Na]+

518.07119

221.8

[M-H]-

494.07469

222.0

[M+NH4]+

513.11579

221.6

[M+K]+

534.04513

213.9

[M+H-H2O]+

478.07923

204.4

[M+HCOO]-

540.08017

218.1

[M+CH3COO]-

554.09582

220.9

[M+Na-2H]-

516.05664

206.2

[M]+

495.08142

215.5

[M]-

495.08252

215.5

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

Schembl6443945

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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