CID 369172

Nsc640857

Structural Information

Molecular Formula
C21H20Cl4N4O2S2
SMILES
CCN=C(NC(=O)C1=C(C=CC=C1Cl)Cl)SCSC(=NCC)NC(=O)C2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C21H20Cl4N4O2S2/c1-3-26-20(28-18(30)16-12(22)7-5-8-13(16)23)32-11-33-21(27-4-2)29-19(31)17-14(24)9-6-10-15(17)25/h5-10H,3-4,11H2,1-2H3,(H,26,28,30)(H,27,29,31)
InChIKey
XDOAUNRREZJJME-UHFFFAOYSA-N
Compound name
[N-(2,6-dichlorobenzoyl)-N'-ethylcarbamimidoyl]sulfanylmethyl N-(2,6-dichlorobenzoyl)-N'-ethylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.97815 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.98543 220.3
[M+Na]+ 586.96737 224.2
[M-H]- 562.97087 225.8
[M+NH4]+ 582.01197 227.5
[M+K]+ 602.94131 217.0
[M+H-H2O]+ 546.97541 215.7
[M+HCOO]- 608.97635 216.0
[M+CH3COO]- 622.99200 252.0
[M+Na-2H]- 584.95282 215.5
[M]+ 563.97760 227.0
[M]- 563.97870 227.0
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.