CID 6447814

3-(alpha,gamma-dicarboxypropyl)(5-(p-di(2-chloroethyl)amino)benzylidene)rhodanine disodium

Structural Information

Molecular Formula
C19H20Cl2N2O5S2
SMILES
C1=CC(=CC=C1/C=C/2\C(=O)N(C(=S)S2)C(CCC(=O)O)C(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C19H20Cl2N2O5S2/c20-7-9-22(10-8-21)13-3-1-12(2-4-13)11-15-17(26)23(19(29)30-15)14(18(27)28)5-6-16(24)25/h1-4,11,14H,5-10H2,(H,24,25)(H,27,28)/b15-11+
InChIKey
HNBXEYIEAZPFKJ-RVDMUPIBSA-N
Compound name
2-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.01907 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.02635 209.1
[M+Na]+ 513.00829 215.5
[M+NH4]+ 508.05289 212.6
[M+K]+ 528.98223 209.2
[M-H]- 489.01179 208.1
[M+Na-2H]- 510.99374 208.8
[M]+ 490.01852 210.5
[M]- 490.01962 210.5
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.