CID 6447803

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

Structural Information

Molecular Formula
C16H16Cl2N2O3S2
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.99796 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.00524 194.6
[M+Na]+ 440.98718 203.9
[M+NH4]+ 436.03178 200.6
[M+K]+ 456.96112 195.2
[M-H]- 416.99068 195.9
[M+Na-2H]- 438.97263 196.5
[M]+ 417.99741 197.4
[M]- 417.99851 197.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.