PubChemLite - (ne)-n-[[4-[2-(4-fluoro-1h-indol-3-yl)-2-oxo-acetyl]piperazin-1-yl]-phenyl-methylene]methanesulfonamide (C22H21FN4O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)/N=C(\C1=CC=CC=C1)/N2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)F

InChI

InChI=1S/C22H21FN4O4S/c1-32(30,31)25-21(15-6-3-2-4-7-15)26-10-12-27(13-11-26)22(29)20(28)16-14-24-18-9-5-8-17(23)19(16)18/h2-9,14,24H,10-13H2,1H3/b25-21+

InChIKey

XRFUXCYEXDFWCO-NJNXFGOHSA-N

Compound name

(NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide

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]+	457.13402	204.6
[M+Na]+	479.11596	210.4
[M-H]-	455.11946	209.9
[M+NH4]+	474.16056	211.3
[M+K]+	495.08990	204.6
[M+H-H2O]+	439.12400	194.4
[M+HCOO]-	501.12494	213.5
[M+CH3COO]-	515.14059	228.8
[M+Na-2H]-	477.10141	204.0
[M]+	456.12619	203.8
[M]-	456.12729	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.13402

204.6

[M+Na]+

479.11596

210.4

[M-H]-

455.11946

209.9

[M+NH4]+

474.16056

211.3

[M+K]+

495.08990

204.6

[M+H-H2O]+

439.12400

194.4

[M+HCOO]-

501.12494

213.5

[M+CH3COO]-

515.14059

228.8

[M+Na-2H]-

477.10141

204.0

[M]+

456.12619

203.8

[M]-

456.12729

203.8

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

(ne)-n-[[4-[2-(4-fluoro-1h-indol-3-yl)-2-oxo-acetyl]piperazin-1-yl]-phenyl-methylene]methanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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