PubChemLite - 104123-90-2 (C23H25N3O3S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C/C=C/2\C(=O)N(C(=NC3=CC=CC=C3)S2)CN(CCO)CCO

InChI

InChI=1S/C23H25N3O3S/c27-16-14-25(15-17-28)18-26-22(29)21(13-7-10-19-8-3-1-4-9-19)30-23(26)24-20-11-5-2-6-12-20/h1-13,27-28H,14-18H2/b10-7+,21-13+,24-23?

InChIKey

YYGHIWLYOZBFEA-MWPAKKNCSA-N

Compound name

(5E)-3-[[bis(2-hydroxyethyl)amino]methyl]-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one

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]+	424.16893	202.4
[M+Na]+	446.15087	206.1
[M-H]-	422.15437	209.8
[M+NH4]+	441.19547	212.3
[M+K]+	462.12481	199.1
[M+H-H2O]+	406.15891	192.6
[M+HCOO]-	468.15985	219.1
[M+CH3COO]-	482.17550	227.0
[M+Na-2H]-	444.13632	199.7
[M]+	423.16110	203.2
[M]-	423.16220	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.16893

202.4

[M+Na]+

446.15087

206.1

[M-H]-

422.15437

209.8

[M+NH4]+

441.19547

212.3

[M+K]+

462.12481

199.1

[M+H-H2O]+

406.15891

192.6

[M+HCOO]-

468.15985

219.1

[M+CH3COO]-

482.17550

227.0

[M+Na-2H]-

444.13632

199.7

[M]+

423.16110

203.2

[M]-

423.16220

203.2

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

104123-90-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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