PubChemLite - Nsc659848 (C24H26N4O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(C(=O)N(N1)C2=CC=CC=C2)/C=N/C(=S)NCCC3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C24H26N4O5S/c1-4-33-23(30)21-18(22(29)28(27-21)17-8-6-5-7-9-17)15-26-24(34)25-13-12-16-10-11-19(31-2)20(14-16)32-3/h5-11,14-15,27H,4,12-13H2,1-3H3,(H,25,34)/b26-15+

InChIKey

UMCDROVPEGPGIB-CVKSISIWSA-N

Compound name

ethyl 4-[(E)-2-(3,4-dimethoxyphenyl)ethylcarbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

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]+	483.16966	216.1
[M+Na]+	505.15160	221.8
[M-H]-	481.15510	223.7
[M+NH4]+	500.19620	222.5
[M+K]+	521.12554	216.2
[M+H-H2O]+	465.15964	205.5
[M+HCOO]-	527.16058	233.1
[M+CH3COO]-	541.17623	239.1
[M+Na-2H]-	503.13705	212.9
[M]+	482.16183	223.1
[M]-	482.16293	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.16966

216.1

[M+Na]+

505.15160

221.8

[M-H]-

481.15510

223.7

[M+NH4]+

500.19620

222.5

[M+K]+

521.12554

216.2

[M+H-H2O]+

465.15964

205.5

[M+HCOO]-

527.16058

233.1

[M+CH3COO]-

541.17623

239.1

[M+Na-2H]-

503.13705

212.9

[M]+

482.16183

223.1

[M]-

482.16293

223.2

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

Nsc659848

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe