CID 9570355

20091-89-8

Structural Information

Molecular Formula
C11H11N3O3S2
SMILES
CSC(=S)N/N=C/C=C/C=C/C1=CC=C(O1)[N+](=O)[O-]
InChI
InChI=1S/C11H11N3O3S2/c1-19-11(18)13-12-8-4-2-3-5-9-6-7-10(17-9)14(15)16/h2-8H,1H3,(H,13,18)/b4-2+,5-3+,12-8+
InChIKey
VVYCACALVYFQFN-PDOKFTAVSA-N
Compound name
methyl N-[(E)-[(2E,4E)-5-(5-nitrofuran-2-yl)penta-2,4-dienylidene]amino]carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.02417 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.03145 167.8
[M+Na]+ 320.01339 173.1
[M-H]- 296.01689 172.6
[M+NH4]+ 315.05799 183.0
[M+K]+ 335.98733 164.2
[M+H-H2O]+ 280.02143 164.7
[M+HCOO]- 342.02237 184.3
[M+CH3COO]- 356.03802 196.1
[M+Na-2H]- 317.99884 169.6
[M]+ 297.02362 168.0
[M]- 297.02472 168.0
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.