CID 3004556

Nsc658334

Structural Information

Molecular Formula
C11H10Cl2N4O2S
SMILES
C1=CC(=C(C=C1NC(=S)NC=C(C(=O)N)C(=O)N)Cl)Cl
InChI
InChI=1S/C11H10Cl2N4O2S/c12-7-2-1-5(3-8(7)13)17-11(20)16-4-6(9(14)18)10(15)19/h1-4H,(H2,14,18)(H2,15,19)(H2,16,17,20)
InChIKey
ALFOLAHKBDEAAU-UHFFFAOYSA-N
Compound name
2-[[(3,4-dichlorophenyl)carbamothioylamino]methylidene]propanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.99014 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.99742 171.9
[M+Na]+ 354.97936 177.4
[M-H]- 330.98286 174.1
[M+NH4]+ 350.02396 185.5
[M+K]+ 370.95330 171.0
[M+H-H2O]+ 314.98740 167.2
[M+HCOO]- 376.98834 180.7
[M+CH3COO]- 391.00399 213.1
[M+Na-2H]- 352.96481 168.8
[M]+ 331.98959 171.0
[M]- 331.99069 171.0
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.