PubChemLite - 89752-53-4 (C19H16N2O5S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/2\C(=O)N(C(=S)S2)CNC3=CC=CC=C3C(=O)O)O

InChI

InChI=1S/C19H16N2O5S2/c1-26-15-8-11(6-7-14(15)22)9-16-17(23)21(19(27)28-16)10-20-13-5-3-2-4-12(13)18(24)25/h2-9,20,22H,10H2,1H3,(H,24,25)/b16-9+

InChIKey

ZABNWJMQJGWNOX-CXUHLZMHSA-N

Compound name

2-[[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]benzoic 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]+	417.05733	193.7
[M+Na]+	439.03927	200.7
[M-H]-	415.04277	199.5
[M+NH4]+	434.08387	203.5
[M+K]+	455.01321	193.0
[M+H-H2O]+	399.04731	186.7
[M+HCOO]-	461.04825	202.6
[M+CH3COO]-	475.06390	219.4
[M+Na-2H]-	437.02472	189.5
[M]+	416.04950	195.6
[M]-	416.05060	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.05733

193.7

[M+Na]+

439.03927

200.7

[M-H]-

415.04277

199.5

[M+NH4]+

434.08387

203.5

[M+K]+

455.01321

193.0

[M+H-H2O]+

399.04731

186.7

[M+HCOO]-

461.04825

202.6

[M+CH3COO]-

475.06390

219.4

[M+Na-2H]-

437.02472

189.5

[M]+

416.04950

195.6

[M]-

416.05060

195.6

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

89752-53-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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