CID 369170

Nsc640855

Structural Information

Molecular Formula
C21H22Cl2N4O2S2
SMILES
CCN=C(NC(=O)C1=CC=C(C=C1)Cl)SCSC(=NCC)NC(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C21H22Cl2N4O2S2/c1-3-24-20(26-18(28)14-5-9-16(22)10-6-14)30-13-31-21(25-4-2)27-19(29)15-7-11-17(23)12-8-15/h5-12H,3-4,13H2,1-2H3,(H,24,26,28)(H,25,27,29)
InChIKey
IIMFEGPOPUHLBH-UHFFFAOYSA-N
Compound name
[N-(4-chlorobenzoyl)-N'-ethylcarbamimidoyl]sulfanylmethyl N-(4-chlorobenzoyl)-N'-ethylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.05612 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.06340 213.1
[M+Na]+ 519.04534 216.5
[M-H]- 495.04884 220.4
[M+NH4]+ 514.08994 222.3
[M+K]+ 535.01928 208.8
[M+H-H2O]+ 479.05338 205.7
[M+HCOO]- 541.05432 218.8
[M+CH3COO]- 555.06997 243.2
[M+Na-2H]- 517.03079 211.2
[M]+ 496.05557 219.6
[M]- 496.05667 219.6
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.