PubChemLite - Ethyl (2-{[{[(2-isonicotinoylhydrazino)carbonothioyl]thio}(phenyl)acetyl]amino}-1,3-thiazol-4-yl)acetate (C22H21N5O4S3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC1=CSC(=N1)NC(=O)C(C2=CC=CC=C2)SC(=S)NNC(=O)C3=CC=NC=C3

InChI

InChI=1S/C22H21N5O4S3/c1-2-31-17(28)12-16-13-33-21(24-16)25-20(30)18(14-6-4-3-5-7-14)34-22(32)27-26-19(29)15-8-10-23-11-9-15/h3-11,13,18H,2,12H2,1H3,(H,26,29)(H,27,32)(H,24,25,30)

InChIKey

QEWJGPPEDWRDHY-UHFFFAOYSA-N

Compound name

ethyl 2-[2-[[2-phenyl-2-[(pyridine-4-carbonylamino)carbamothioylsulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate

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]+	516.08284	213.7
[M+Na]+	538.06478	215.7
[M-H]-	514.06828	218.4
[M+NH4]+	533.10938	217.9
[M+K]+	554.03872	208.2
[M+H-H2O]+	498.07282	205.1
[M+HCOO]-	560.07376	218.3
[M+CH3COO]-	574.08941	239.7
[M+Na-2H]-	536.05023	213.6
[M]+	515.07501	215.1
[M]-	515.07611	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.08284

213.7

[M+Na]+

538.06478

215.7

[M-H]-

514.06828

218.4

[M+NH4]+

533.10938

217.9

[M+K]+

554.03872

208.2

[M+H-H2O]+

498.07282

205.1

[M+HCOO]-

560.07376

218.3

[M+CH3COO]-

574.08941

239.7

[M+Na-2H]-

536.05023

213.6

[M]+

515.07501

215.1

[M]-

515.07611

215.1

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

Ethyl (2-{[{[(2-isonicotinoylhydrazino)carbonothioyl]thio}(phenyl)acetyl]amino}-1,3-thiazol-4-yl)acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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