PubChemLite - O-[2-(dioxo[?]yl)ethyl] n-(4-nitrophenyl)carbamothioate (C18H17N3O5S)

Structural Information

Molecular Formula

SMILES

C1C2C=CC1[C@@H]3[C@H]2C(=O)N(C3=O)CCOC(=S)NC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C18H17N3O5S/c22-16-14-10-1-2-11(9-10)15(14)17(23)20(16)7-8-26-18(27)19-12-3-5-13(6-4-12)21(24)25/h1-6,10-11,14-15H,7-9H2,(H,19,27)/t10?,11?,14-,15+

InChIKey

WYGRYMGTWGEAPW-JSHBZLHNSA-N

Compound name

O-[2-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl] N-(4-nitrophenyl)carbamothioate

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]+	388.09618	190.5
[M+Na]+	410.07812	195.8
[M-H]-	386.08162	196.9
[M+NH4]+	405.12272	207.7
[M+K]+	426.05206	188.4
[M+H-H2O]+	370.08616	190.5
[M+HCOO]-	432.08710	206.4
[M+CH3COO]-	446.10275	213.3
[M+Na-2H]-	408.06357	190.7
[M]+	387.08835	192.7
[M]-	387.08945	192.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.09618

190.5

[M+Na]+

410.07812

195.8

[M-H]-

386.08162

196.9

[M+NH4]+

405.12272

207.7

[M+K]+

426.05206

188.4

[M+H-H2O]+

370.08616

190.5

[M+HCOO]-

432.08710

206.4

[M+CH3COO]-

446.10275

213.3

[M+Na-2H]-

408.06357

190.7

[M]+

387.08835

192.7

[M]-

387.08945

192.7

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

O-[2-(dioxo[?]yl)ethyl] n-(4-nitrophenyl)carbamothioate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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