PubChemLite - Ethyl (2-{[{[(4-methyl-1-piperazinyl)carbonothioyl]thio}(phenyl)acetyl]amino}-1,3-thiazol-4-yl)acetate (C21H26N4O3S3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC1=CSC(=N1)NC(=O)C(C2=CC=CC=C2)SC(=S)N3CCN(CC3)C

InChI

InChI=1S/C21H26N4O3S3/c1-3-28-17(26)13-16-14-30-20(22-16)23-19(27)18(15-7-5-4-6-8-15)31-21(29)25-11-9-24(2)10-12-25/h4-8,14,18H,3,9-13H2,1-2H3,(H,22,23,27)

InChIKey

YIMKDDMGGNWQBY-UHFFFAOYSA-N

Compound name

ethyl 2-[2-[[2-(4-methylpiperazine-1-carbothioyl)sulfanyl-2-phenylacetyl]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]+	479.12398	205.4
[M+Na]+	501.10592	208.2
[M-H]-	477.10942	208.6
[M+NH4]+	496.15052	211.0
[M+K]+	517.07986	201.1
[M+H-H2O]+	461.11396	197.7
[M+HCOO]-	523.11490	204.3
[M+CH3COO]-	537.13055	230.9
[M+Na-2H]-	499.09137	200.3
[M]+	478.11615	205.3
[M]-	478.11725	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.12398

205.4

[M+Na]+

501.10592

208.2

[M-H]-

477.10942

208.6

[M+NH4]+

496.15052

211.0

[M+K]+

517.07986

201.1

[M+H-H2O]+

461.11396

197.7

[M+HCOO]-

523.11490

204.3

[M+CH3COO]-

537.13055

230.9

[M+Na-2H]-

499.09137

200.3

[M]+

478.11615

205.3

[M]-

478.11725

205.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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