PubChemLite - Schembl6798136 (C25H17NO4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)C4=CC=C(O4)C=C5C(=O)N(C(=S)S5)CCC(=O)O

InChI

InChI=1S/C25H17NO4S2/c27-23(28)11-12-26-24(29)22(32-25(26)31)14-16-9-10-21(30-16)20-13-15-5-1-2-6-17(15)18-7-3-4-8-19(18)20/h1-10,13-14H,11-12H2,(H,27,28)

InChIKey

LPPIJTLLYCREQK-UHFFFAOYSA-N

Compound name

3-[4-oxo-5-[(5-phenanthren-9-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic 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]+	460.06718	208.7
[M+Na]+	482.04912	219.4
[M-H]-	458.05262	219.2
[M+NH4]+	477.09372	220.9
[M+K]+	498.02306	212.5
[M+H-H2O]+	442.05716	203.9
[M+HCOO]-	504.05810	217.9
[M+CH3COO]-	518.07375	218.1
[M+Na-2H]-	480.03457	205.3
[M]+	459.05935	214.9
[M]-	459.06045	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.06718

208.7

[M+Na]+

482.04912

219.4

[M-H]-

458.05262

219.2

[M+NH4]+

477.09372

220.9

[M+K]+

498.02306

212.5

[M+H-H2O]+

442.05716

203.9

[M+HCOO]-

504.05810

217.9

[M+CH3COO]-

518.07375

218.1

[M+Na-2H]-

480.03457

205.3

[M]+

459.05935

214.9

[M]-

459.06045

214.9

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

Schembl6798136

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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