PubChemLite - 63753-42-4 (C20H26N4O4S2)

Structural Information

Molecular Formula

SMILES

CN(C)CC(=O)NC1=C(C=CC(=C1)SC2CCCC2)N\3C(=O)CS/C3=N\C(=O)OC

InChI

InChI=1S/C20H26N4O4S2/c1-23(2)11-17(25)21-15-10-14(30-13-6-4-5-7-13)8-9-16(15)24-18(26)12-29-19(24)22-20(27)28-3/h8-10,13H,4-7,11-12H2,1-3H3,(H,21,25)/b22-19-

InChIKey

YRSDVOILTSDVJD-QOCHGBHMSA-N

Compound name

methyl (NZ)-N-[3-[4-cyclopentylsulfanyl-2-[[2-(dimethylamino)acetyl]amino]phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate

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]+	451.14684	207.3
[M+Na]+	473.12878	210.2
[M-H]-	449.13228	217.3
[M+NH4]+	468.17338	219.3
[M+K]+	489.10272	207.2
[M+H-H2O]+	433.13682	199.6
[M+HCOO]-	495.13776	219.5
[M+CH3COO]-	509.15341	236.8
[M+Na-2H]-	471.11423	201.2
[M]+	450.13901	210.2
[M]-	450.14011	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.14684

207.3

[M+Na]+

473.12878

210.2

[M-H]-

449.13228

217.3

[M+NH4]+

468.17338

219.3

[M+K]+

489.10272

207.2

[M+H-H2O]+

433.13682

199.6

[M+HCOO]-

495.13776

219.5

[M+CH3COO]-

509.15341

236.8

[M+Na-2H]-

471.11423

201.2

[M]+

450.13901

210.2

[M]-

450.14011

210.2

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

63753-42-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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