PubChemLite - Chembl175563 (C21H16N2O6S2)

Structural Information

Molecular Formula

SMILES

C1OC2=C(O1)C=C(C=C2)/C=C\3/C(=O)N(C(=S)S3)CCC(=O)NC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C21H16N2O6S2/c24-19(22-13-2-4-15-17(9-13)29-11-27-15)5-6-23-20(25)18(31-21(23)30)8-12-1-3-14-16(7-12)28-10-26-14/h1-4,7-9H,5-6,10-11H2,(H,22,24)/b18-8-

InChIKey

RCFDVWOIBCWXLA-LSCVHKIXSA-N

Compound name

N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

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]+	457.05226	204.0
[M+Na]+	479.03420	213.0
[M-H]-	455.03770	217.4
[M+NH4]+	474.07880	214.6
[M+K]+	495.00814	212.6
[M+H-H2O]+	439.04224	203.5
[M+HCOO]-	501.04318	212.5
[M+CH3COO]-	515.05883	214.0
[M+Na-2H]-	477.01965	201.0
[M]+	456.04443	211.1
[M]-	456.04553	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.05226

204.0

[M+Na]+

479.03420

213.0

[M-H]-

455.03770

217.4

[M+NH4]+

474.07880

214.6

[M+K]+

495.00814

212.6

[M+H-H2O]+

439.04224

203.5

[M+HCOO]-

501.04318

212.5

[M+CH3COO]-

515.05883

214.0

[M+Na-2H]-

477.01965

201.0

[M]+

456.04443

211.1

[M]-

456.04553

211.1

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

Chembl175563

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe