CID 9570357

20091-93-4

Structural Information

Molecular Formula
C12H15N3O4S2
SMILES
CCOC/C(=C\C1=CC=C(O1)[N+](=O)[O-])/C=N/NC(=S)SC
InChI
InChI=1S/C12H15N3O4S2/c1-3-18-8-9(7-13-14-12(20)21-2)6-10-4-5-11(19-10)15(16)17/h4-7H,3,8H2,1-2H3,(H,14,20)/b9-6-,13-7+
InChIKey
AIFVLLFAGBQBSG-XGLIJBRHSA-N
Compound name
methyl N-[(E)-[(Z)-2-(ethoxymethyl)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.05038 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.05766 175.9
[M+Na]+ 352.03960 179.7
[M-H]- 328.04310 180.4
[M+NH4]+ 347.08420 189.6
[M+K]+ 368.01354 172.2
[M+H-H2O]+ 312.04764 172.5
[M+HCOO]- 374.04858 191.1
[M+CH3COO]- 388.06423 203.4
[M+Na-2H]- 350.02505 176.9
[M]+ 329.04983 177.9
[M]- 329.05093 177.9
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.