PubChemLite - Schembl6442458 (C24H19ClFN5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H19ClFN5O4/c25-12-18-28-22(29-35-18)15-6-7-17(26)19-16(13-27-20(15)19)21(32)24(34)31-10-8-30(9-11-31)23(33)14-4-2-1-3-5-14/h1-7,13,27H,8-12H2

InChIKey

MVIBSVWLPSKJGV-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(chloromethyl)-1,2,4-oxadiazol-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]+	496.11824	211.6
[M+Na]+	518.10018	219.0
[M-H]-	494.10368	217.8
[M+NH4]+	513.14478	214.1
[M+K]+	534.07412	212.5
[M+H-H2O]+	478.10822	199.0
[M+HCOO]-	540.10916	216.8
[M+CH3COO]-	554.12481	217.7
[M+Na-2H]-	516.08563	206.0
[M]+	495.11041	212.7
[M]-	495.11151	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.11824

211.6

[M+Na]+

518.10018

219.0

[M-H]-

494.10368

217.8

[M+NH4]+

513.14478

214.1

[M+K]+

534.07412

212.5

[M+H-H2O]+

478.10822

199.0

[M+HCOO]-

540.10916

216.8

[M+CH3COO]-

554.12481

217.7

[M+Na-2H]-

516.08563

206.0

[M]+

495.11041

212.7

[M]-

495.11151

212.7

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

Schembl6442458

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe