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 204.8
[M+Na]+ 513.00829 209.0
[M-H]- 489.01179 207.9
[M+NH4]+ 508.05289 213.5
[M+K]+ 528.98223 201.7
[M+H-H2O]+ 473.01633 200.4
[M+HCOO]- 535.01727 201.9
[M+CH3COO]- 549.03292 231.5
[M+Na-2H]- 510.99374 197.0
[M]+ 490.01852 210.8
[M]- 490.01962 210.8
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.