Brn 5187857 (C23H20N4O3S3)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=CC=C1NC(=S)N2C(=CC(=O)N2/C=C\3/C(=O)N(C(=S)S3)C4=CC=CC=C4)C

InChI

InChI=1S/C23H20N4O3S3/c1-3-30-18-12-8-7-11-17(18)24-22(31)27-15(2)13-20(28)25(27)14-19-21(29)26(23(32)33-19)16-9-5-4-6-10-16/h4-14H,3H2,1-2H3,(H,24,31)/b19-14-

InChIKey

MPMDMKKDRXLAFC-RGEXLXHISA-N

Compound name

N-(2-ethoxyphenyl)-5-methyl-3-oxo-2-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazole-1-carbothioamide

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]+	497.077036	216.3
[M+Na]+	519.058978	226.5
[M-H]-	495.062484	225.5
[M+NH4]+	514.103583	224.4
[M+K]+	535.032918	216.4
[M+H-H2O]+	479.067020	210.0
[M+HCOO]-	541.067961	221.7
[M+CH3COO]-	555.083611	223.7
[M+Na-2H]-	517.044426	209.1
[M]+	496.06921142	219.3
[M]-	496.07030858	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.077036

216.3

[M+Na]+

519.058978

226.5

[M-H]-

495.062484

225.5

[M+NH4]+

514.103583

224.4

[M+K]+

535.032918

216.4

[M+H-H2O]+

479.067020

210.0

[M+HCOO]-

541.067961

221.7

[M+CH3COO]-

555.083611

223.7

[M+Na-2H]-

517.044426

209.1

[M]+

496.06921142

219.3

[M]-

496.07030858

219.3

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

Brn 5187857

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe