PubChemLite - Schembl29901200 (C25H15NO4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC=C2N3C(=O)/C(=C/C4=CC=C(O4)C5=CC(=CC=C5)C(=O)O)/SC3=S

InChI

InChI=1S/C25H15NO4S2/c27-23-22(14-18-11-12-21(30-18)16-7-3-8-17(13-16)24(28)29)32-25(31)26(23)20-10-4-6-15-5-1-2-9-19(15)20/h1-14H,(H,28,29)/b22-14-

InChIKey

PHTGPKDCLHPEAD-HMAPJEAMSA-N

Compound name

3-[5-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-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]+	458.05153	208.7
[M+Na]+	480.03347	219.8
[M-H]-	456.03697	221.9
[M+NH4]+	475.07807	219.8
[M+K]+	496.00741	212.8
[M+H-H2O]+	440.04151	203.3
[M+HCOO]-	502.04245	219.7
[M+CH3COO]-	516.05810	218.6
[M+Na-2H]-	478.01892	204.3
[M]+	457.04370	213.5
[M]-	457.04480	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.05153

208.7

[M+Na]+

480.03347

219.8

[M-H]-

456.03697

221.9

[M+NH4]+

475.07807

219.8

[M+K]+

496.00741

212.8

[M+H-H2O]+

440.04151

203.3

[M+HCOO]-

502.04245

219.7

[M+CH3COO]-

516.05810

218.6

[M+Na-2H]-

478.01892

204.3

[M]+

457.04370

213.5

[M]-

457.04480

213.5

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

Schembl29901200

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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