CID 11979443

Nsc649553

Structural Information

Molecular Formula
C14H10N8O5S3
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])SC(=N2)NC(=O)/C(=N\NC(=S)N)/C3C(=O)NC(=S)NC3=O
InChI
InChI=1S/C14H10N8O5S3/c15-12(28)21-20-8(7-9(23)17-13(29)18-10(7)24)11(25)19-14-16-5-2-1-4(22(26)27)3-6(5)30-14/h1-3,7H,(H3,15,21,28)(H,16,19,25)(H2,17,18,23,24,29)/b20-8-
InChIKey
WDCKOPNOGRZXGI-ZBKNUEDVSA-N
Compound name
(2Z)-2-(carbamothioylhydrazinylidene)-2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.99362 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.00090 185.4
[M+Na]+ 488.98284 187.4
[M-H]- 464.98634 185.0
[M+NH4]+ 484.02744 188.7
[M+K]+ 504.95678 174.2
[M+H-H2O]+ 448.99088 182.6
[M+HCOO]- 510.99182 187.8
[M+CH3COO]- 525.00747 227.4
[M+Na-2H]- 486.96829 191.7
[M]+ 465.99307 177.1
[M]- 465.99417 177.1
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.