PubChemLite - 1017498-50-8 (C23H15N3O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC4=CC=CC=C4O3)/C=C\5/C(=O)N(C(=S)S5)CC(=O)O

InChI

InChI=1S/C23H15N3O4S2/c27-20(28)13-25-22(29)19(32-23(25)31)11-15-12-26(16-7-2-1-3-8-16)24-21(15)18-10-14-6-4-5-9-17(14)30-18/h1-12H,13H2,(H,27,28)/b19-11-

InChIKey

ALOGGYZHEGISPI-ODLFYWEKSA-N

Compound name

2-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-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]+	462.05766	208.2
[M+Na]+	484.03960	220.4
[M-H]-	460.04310	220.3
[M+NH4]+	479.08420	218.8
[M+K]+	500.01354	214.4
[M+H-H2O]+	444.04764	203.9
[M+HCOO]-	506.04858	218.7
[M+CH3COO]-	520.06423	218.2
[M+Na-2H]-	482.02505	201.3
[M]+	461.04983	214.7
[M]-	461.05093	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.05766

208.2

[M+Na]+

484.03960

220.4

[M-H]-

460.04310

220.3

[M+NH4]+

479.08420

218.8

[M+K]+

500.01354

214.4

[M+H-H2O]+

444.04764

203.9

[M+HCOO]-

506.04858

218.7

[M+CH3COO]-

520.06423

218.2

[M+Na-2H]-

482.02505

201.3

[M]+

461.04983

214.7

[M]-

461.05093

214.7

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

1017498-50-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe