PubChemLite - Nsc671353 (C27H22FN3O4S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC=C(C=C1)N=C2C(=NC3=CC=C(C=C3)C(=O)OCC)SC(=S)N2C4=CC=C(C=C4)F

InChI

InChI=1S/C27H22FN3O4S2/c1-3-34-25(32)17-5-11-20(12-6-17)29-23-24(30-21-13-7-18(8-14-21)26(33)35-4-2)37-27(36)31(23)22-15-9-19(28)10-16-22/h5-16H,3-4H2,1-2H3

InChIKey

JTPHXCIGGJOXSF-UHFFFAOYSA-N

Compound name

ethyl 4-[[5-(4-ethoxycarbonylphenyl)imino-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-ylidene]amino]benzoate

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]+	536.11088	228.4
[M+Na]+	558.09282	234.6
[M-H]-	534.09632	240.2
[M+NH4]+	553.13742	235.2
[M+K]+	574.06676	227.2
[M+H-H2O]+	518.10086	217.2
[M+HCOO]-	580.10180	240.7
[M+CH3COO]-	594.11745	250.5
[M+Na-2H]-	556.07827	223.2
[M]+	535.10305	232.7
[M]-	535.10415	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.11088

228.4

[M+Na]+

558.09282

234.6

[M-H]-

534.09632

240.2

[M+NH4]+

553.13742

235.2

[M+K]+

574.06676

227.2

[M+H-H2O]+

518.10086

217.2

[M+HCOO]-

580.10180

240.7

[M+CH3COO]-

594.11745

250.5

[M+Na-2H]-

556.07827

223.2

[M]+

535.10305

232.7

[M]-

535.10415

232.7

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

Nsc671353

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe