PubChemLite - Schembl6442585 (C24H20ClFN6O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NNC(=N5)CCl

InChI

InChI=1S/C24H20ClFN6O3/c25-12-18-28-22(30-29-18)15-6-7-17(26)19-16(13-27-20(15)19)21(33)24(35)32-10-8-31(9-11-32)23(34)14-4-2-1-3-5-14/h1-7,13,27H,8-12H2,(H,28,29,30)

InChIKey

RTSHUVNBIXOQSM-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(chloromethyl)-1H-1,2,4-triazol-3-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]+	495.13423	210.7
[M+Na]+	517.11617	217.5
[M-H]-	493.11967	213.9
[M+NH4]+	512.16077	212.6
[M+K]+	533.09011	208.6
[M+H-H2O]+	477.12421	197.6
[M+HCOO]-	539.12515	213.9
[M+CH3COO]-	553.14080	215.6
[M+Na-2H]-	515.10162	204.8
[M]+	494.12640	208.7
[M]-	494.12750	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.13423

210.7

[M+Na]+

517.11617

217.5

[M-H]-

493.11967

213.9

[M+NH4]+

512.16077

212.6

[M+K]+

533.09011

208.6

[M+H-H2O]+

477.12421

197.6

[M+HCOO]-

539.12515

213.9

[M+CH3COO]-

553.14080

215.6

[M+Na-2H]-

515.10162

204.8

[M]+

494.12640

208.7

[M]-

494.12750

208.7

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

Schembl6442585

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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