PubChemLite - Schembl6788814 (C22H16N2O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=C1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)C4=CC=C(C=C4)C(=O)O)C

InChI

InChI=1S/C22H16N2O4S2/c1-12-9-13(2)23-17(10-12)18-8-7-16(28-18)11-19-20(25)24(22(29)30-19)15-5-3-14(4-6-15)21(26)27/h3-11H,1-2H3,(H,26,27)

InChIKey

ISIXSWDLOVMMKT-UHFFFAOYSA-N

Compound name

4-[5-[[5-(4,6-dimethylpyridin-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]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]+	437.06243	202.9
[M+Na]+	459.04437	213.6
[M-H]-	435.04787	214.2
[M+NH4]+	454.08897	212.9
[M+K]+	475.01831	207.0
[M+H-H2O]+	419.05241	197.1
[M+HCOO]-	481.05335	212.3
[M+CH3COO]-	495.06900	212.6
[M+Na-2H]-	457.02982	195.2
[M]+	436.05460	207.2
[M]-	436.05570	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.06243

202.9

[M+Na]+

459.04437

213.6

[M-H]-

435.04787

214.2

[M+NH4]+

454.08897

212.9

[M+K]+

475.01831

207.0

[M+H-H2O]+

419.05241

197.1

[M+HCOO]-

481.05335

212.3

[M+CH3COO]-

495.06900

212.6

[M+Na-2H]-

457.02982

195.2

[M]+

436.05460

207.2

[M]-

436.05570

207.2

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

Schembl6788814

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe