CID 6447806

101018-62-6

Structural Information

Molecular Formula
C17H18Cl2N2O3S2
SMILES
C1=CC(=CC=C1/C=C/2\C(=O)N(C(=S)S2)CCC(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C17H18Cl2N2O3S2/c18-6-9-20(10-7-19)13-3-1-12(2-4-13)11-14-16(24)21(17(25)26-14)8-5-15(22)23/h1-4,11H,5-10H2,(H,22,23)/b14-11+
InChIKey
TZSJMSJLZVKLIU-SDNWHVSQSA-N
Compound name
3-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.01358 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.02086 195.6
[M+Na]+ 455.00280 202.3
[M-H]- 431.00630 200.2
[M+NH4]+ 450.04740 207.8
[M+K]+ 470.97674 194.2
[M+H-H2O]+ 415.01084 190.5
[M+HCOO]- 477.01178 195.8
[M+CH3COO]- 491.02743 222.9
[M+Na-2H]- 452.98825 189.0
[M]+ 432.01303 201.3
[M]- 432.01413 201.3
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.