PubChemLite - 25962-03-2 (C16H14N2O3S3)

Structural Information

Molecular Formula

SMILES

CCN1C2=CC=CC=C2SC1=CC=C3C(=O)N(C(=S)S3)CC(=O)O

InChI

InChI=1S/C16H14N2O3S3/c1-2-17-10-5-3-4-6-11(10)23-13(17)8-7-12-15(21)18(9-14(19)20)16(22)24-12/h3-8H,2,9H2,1H3,(H,19,20)

InChIKey

NVXMOCINNAPHSD-UHFFFAOYSA-N

Compound name

2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-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]+	379.02394	186.8
[M+Na]+	401.00588	194.5
[M+NH4]+	396.05048	192.9
[M+K]+	416.97982	186.9
[M-H]-	377.00938	187.2
[M+Na-2H]-	398.99133	186.0
[M]+	378.01611	188.9
[M]-	378.01721	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.02394

186.8

[M+Na]+

401.00588

194.5

[M+NH4]+

396.05048

192.9

[M+K]+

416.97982

186.9

[M-H]-

377.00938

187.2

[M+Na-2H]-

398.99133

186.0

[M]+

378.01611

188.9

[M]-

378.01721

188.9

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

25962-03-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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