CID 3004629

Nsc658907

Structural Information

Molecular Formula
C15H16Cl2N2O4S
SMILES
CCOC(=O)C(=CNC(=S)NC1=CC(=C(C=C1)Cl)Cl)C(=O)OCC
InChI
InChI=1S/C15H16Cl2N2O4S/c1-3-22-13(20)10(14(21)23-4-2)8-18-15(24)19-9-5-6-11(16)12(17)7-9/h5-8H,3-4H2,1-2H3,(H2,18,19,24)
InChIKey
LSVNXHFYZJUGCQ-UHFFFAOYSA-N
Compound name
diethyl 2-[[(3,4-dichlorophenyl)carbamothioylamino]methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.02078 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.02806 184.1
[M+Na]+ 413.01000 189.6
[M-H]- 389.01350 187.2
[M+NH4]+ 408.05460 196.9
[M+K]+ 428.98394 184.1
[M+H-H2O]+ 373.01804 179.3
[M+HCOO]- 435.01898 191.7
[M+CH3COO]- 449.03463 218.1
[M+Na-2H]- 410.99545 181.0
[M]+ 390.02023 190.9
[M]- 390.02133 190.9
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.