108797-81-5 (C22H19N3O3S2)

Structural Information

Molecular Formula

SMILES

CCN\1C2=CC=CC=C2S/C1=C\C=C\3/C(=O)N(C(=S)N3CC(=O)O)C4=CC=CC=C4

InChI

InChI=1S/C22H19N3O3S2/c1-2-23-16-10-6-7-11-18(16)30-19(23)13-12-17-21(28)25(15-8-4-3-5-9-15)22(29)24(17)14-20(26)27/h3-13H,2,14H2,1H3,(H,26,27)/b17-12+,19-13-

InChIKey

LEAZYOYKOSRJQJ-RRHLHDAOSA-N

Compound name

2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid

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]+	438.094076	204.7
[M+Na]+	460.076018	213.9
[M-H]-	436.079524	210.6
[M+NH4]+	455.120623	215.5
[M+K]+	476.049958	205.3
[M+H-H2O]+	420.084060	198.6
[M+HCOO]-	482.085001	210.4
[M+CH3COO]-	496.100651	212.5
[M+Na-2H]-	458.061466	196.8
[M]+	437.08625142	206.6
[M]-	437.08734858	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.094076

204.7

[M+Na]+

460.076018

213.9

[M-H]-

436.079524

210.6

[M+NH4]+

455.120623

215.5

[M+K]+

476.049958

205.3

[M+H-H2O]+

420.084060

198.6

[M+HCOO]-

482.085001

210.4

[M+CH3COO]-

496.100651

212.5

[M+Na-2H]-

458.061466

196.8

[M]+

437.08625142

206.6

[M]-

437.08734858

206.6

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

108797-81-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe