PubChemLite - Ethyl (2-{[{[(4-methyl-1-piperidinyl)carbonothioyl]thio}(phenyl)acetyl]amino}-1,3-thiazol-4-yl)acetate (C22H27N3O3S3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC1=CSC(=N1)NC(=O)C(C2=CC=CC=C2)SC(=S)N3CCC(CC3)C

InChI

InChI=1S/C22H27N3O3S3/c1-3-28-18(26)13-17-14-30-21(23-17)24-20(27)19(16-7-5-4-6-8-16)31-22(29)25-11-9-15(2)10-12-25/h4-8,14-15,19H,3,9-13H2,1-2H3,(H,23,24,27)

InChIKey

JPIQLGRDNNUBPF-UHFFFAOYSA-N

Compound name

ethyl 2-[2-[[2-(4-methylpiperidine-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]+	478.12874	207.7
[M+Na]+	500.11068	210.0
[M-H]-	476.11418	211.9
[M+NH4]+	495.15528	214.6
[M+K]+	516.08462	202.9
[M+H-H2O]+	460.11872	200.1
[M+HCOO]-	522.11966	207.3
[M+CH3COO]-	536.13531	231.1
[M+Na-2H]-	498.09613	202.1
[M]+	477.12091	207.5
[M]-	477.12201	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.12874

207.7

[M+Na]+

500.11068

210.0

[M-H]-

476.11418

211.9

[M+NH4]+

495.15528

214.6

[M+K]+

516.08462

202.9

[M+H-H2O]+

460.11872

200.1

[M+HCOO]-

522.11966

207.3

[M+CH3COO]-

536.13531

231.1

[M+Na-2H]-

498.09613

202.1

[M]+

477.12091

207.5

[M]-

477.12201

207.5

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-piperidinyl)carbonothioyl]thio}(phenyl)acetyl]amino}-1,3-thiazol-4-yl)acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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