PubChemLite - Nsc328092 (C21H26N4O2S)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C(=O)N/N=C/C2=CC=CC=C2O)C(=S)NC3CC4CC3C=C4

InChI

InChI=1S/C21H26N4O2S/c26-19-4-2-1-3-17(19)13-22-24-20(27)15-7-9-25(10-8-15)21(28)23-18-12-14-5-6-16(18)11-14/h1-6,13-16,18,26H,7-12H2,(H,23,28)(H,24,27)/b22-13+

InChIKey

OJZSHKAQRAXTEN-LPYMAVHISA-N

Compound name

1-(2-bicyclo[2.2.1]hept-5-enylcarbamothioyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidine-4-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]+	399.18492	191.5
[M+Na]+	421.16686	193.5
[M-H]-	397.17036	198.2
[M+NH4]+	416.21146	205.7
[M+K]+	437.14080	188.7
[M+H-H2O]+	381.17490	184.2
[M+HCOO]-	443.17584	204.9
[M+CH3COO]-	457.19149	199.1
[M+Na-2H]-	419.15231	189.1
[M]+	398.17709	187.9
[M]-	398.17819	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.18492

191.5

[M+Na]+

421.16686

193.5

[M-H]-

397.17036

198.2

[M+NH4]+

416.21146

205.7

[M+K]+

437.14080

188.7

[M+H-H2O]+

381.17490

184.2

[M+HCOO]-

443.17584

204.9

[M+CH3COO]-

457.19149

199.1

[M+Na-2H]-

419.15231

189.1

[M]+

398.17709

187.9

[M]-

398.17819

187.9

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

Nsc328092

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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