PubChemLite - 3-(carboxymethyl)-5-(p-di(2-chloroethyl)aminobenzylidene)rhodanine ethanolamine (C16H16Cl2N2O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C/2\C(=O)N(C(=S)S2)CC(=O)O)N(CCCl)CCCl

InChI

InChI=1S/C16H16Cl2N2O3S2/c17-5-7-19(8-6-18)12-3-1-11(2-4-12)9-13-15(23)20(10-14(21)22)16(24)25-13/h1-4,9H,5-8,10H2,(H,21,22)/b13-9+

InChIKey

MAEXRXZRNKGKAM-UKTHLTGXSA-N

Compound name

2-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic 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]+	419.00524	191.6
[M+Na]+	440.98718	198.7
[M-H]-	416.99068	196.4
[M+NH4]+	436.03178	204.3
[M+K]+	456.96112	190.8
[M+H-H2O]+	400.99522	186.7
[M+HCOO]-	462.99616	192.1
[M+CH3COO]-	477.01181	220.1
[M+Na-2H]-	438.97263	185.4
[M]+	417.99741	196.9
[M]-	417.99851	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.00524

191.6

[M+Na]+

440.98718

198.7

[M-H]-

416.99068

196.4

[M+NH4]+

436.03178

204.3

[M+K]+

456.96112

190.8

[M+H-H2O]+

400.99522

186.7

[M+HCOO]-

462.99616

192.1

[M+CH3COO]-

477.01181

220.1

[M+Na-2H]-

438.97263

185.4

[M]+

417.99741

196.9

[M]-

417.99851

196.9

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

3-(carboxymethyl)-5-(p-di(2-chloroethyl)aminobenzylidene)rhodanine ethanolamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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