PubChemLite - Schembl6790210 (C23H17NO6S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)C4=CC=C(C=C4)C(=O)O)OC

InChI

InChI=1S/C23H17NO6S2/c1-28-18-9-5-14(11-19(18)29-2)17-10-8-16(30-17)12-20-21(25)24(23(31)32-20)15-6-3-13(4-7-15)22(26)27/h3-12H,1-2H3,(H,26,27)

InChIKey

PGLXDIOYDKBTCB-UHFFFAOYSA-N

Compound name

4-[5-[[5-(3,4-dimethoxyphenyl)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]+	468.05702	209.5
[M+Na]+	490.03896	218.7
[M-H]-	466.04246	221.8
[M+NH4]+	485.08356	219.1
[M+K]+	506.01290	213.6
[M+H-H2O]+	450.04700	203.9
[M+HCOO]-	512.04794	220.0
[M+CH3COO]-	526.06359	227.7
[M+Na-2H]-	488.02441	202.6
[M]+	467.04919	216.3
[M]-	467.05029	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.05702

209.5

[M+Na]+

490.03896

218.7

[M-H]-

466.04246

221.8

[M+NH4]+

485.08356

219.1

[M+K]+

506.01290

213.6

[M+H-H2O]+

450.04700

203.9

[M+HCOO]-

512.04794

220.0

[M+CH3COO]-

526.06359

227.7

[M+Na-2H]-

488.02441

202.6

[M]+

467.04919

216.3

[M]-

467.05029

216.3

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

Schembl6790210

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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