CID 3000683

Nsc644793

Structural Information

Molecular Formula
C10H8Cl3N7O2S
SMILES
C1=C(C(=CC(=C1Cl)Cl)Cl)NC(=O)C(=O)NNC2=NNC(=S)N2N
InChI
InChI=1S/C10H8Cl3N7O2S/c11-3-1-5(13)6(2-4(3)12)15-7(21)8(22)16-17-9-18-19-10(23)20(9)14/h1-2H,14H2,(H,15,21)(H,16,22)(H,17,18)(H,19,23)
InChIKey
ZBZKEGGVPINDJB-UHFFFAOYSA-N
Compound name
2-[2-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)hydrazinyl]-2-oxo-N-(2,4,5-trichlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.95258 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.95986 182.1
[M+Na]+ 417.94180 191.2
[M-H]- 393.94530 183.6
[M+NH4]+ 412.98640 191.7
[M+K]+ 433.91574 184.0
[M+H-H2O]+ 377.94984 176.1
[M+HCOO]- 439.95078 185.4
[M+CH3COO]- 453.96643 219.7
[M+Na-2H]- 415.92725 180.4
[M]+ 394.95203 183.0
[M]- 394.95313 183.0
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.