PubChemLite - Nsc671404 (C28H25N5O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC=C(C=C1)N=C2C(=S)N(C(=N)N2/N=C/C3=CC=CC=C3)C4=CC=C(C=C4)C(=O)OCC

InChI

InChI=1S/C28H25N5O4S/c1-3-36-26(34)20-10-14-22(15-11-20)31-24-25(38)32(23-16-12-21(13-17-23)27(35)37-4-2)28(29)33(24)30-18-19-8-6-5-7-9-19/h5-18,29H,3-4H2,1-2H3/b29-28?,30-18+,31-24?

InChIKey

PPWWMEHILXUKFM-MZKVBFHMSA-N

Compound name

ethyl 4-[[3-[(E)-benzylideneamino]-1-(4-ethoxycarbonylphenyl)-2-imino-5-sulfanylideneimidazolidin-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]+	528.16998	229.3
[M+Na]+	550.15192	234.1
[M-H]-	526.15542	241.8
[M+NH4]+	545.19652	234.2
[M+K]+	566.12586	227.6
[M+H-H2O]+	510.15996	217.1
[M+HCOO]-	572.16090	247.4
[M+CH3COO]-	586.17655	255.0
[M+Na-2H]-	548.13737	225.6
[M]+	527.16215	232.9
[M]-	527.16325	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.16998

229.3

[M+Na]+

550.15192

234.1

[M-H]-

526.15542

241.8

[M+NH4]+

545.19652

234.2

[M+K]+

566.12586

227.6

[M+H-H2O]+

510.15996

217.1

[M+HCOO]-

572.16090

247.4

[M+CH3COO]-

586.17655

255.0

[M+Na-2H]-

548.13737

225.6

[M]+

527.16215

232.9

[M]-

527.16325

232.9

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

Nsc671404

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe