CID 9570356

20091-92-3

Structural Information

Molecular Formula
C11H13N3O4S2
SMILES
COC/C(=C\C1=CC=C(O1)[N+](=O)[O-])/C=N/NC(=S)SC
InChI
InChI=1S/C11H13N3O4S2/c1-17-7-8(6-12-13-11(19)20-2)5-9-3-4-10(18-9)14(15)16/h3-6H,7H2,1-2H3,(H,13,19)/b8-5-,12-6+
InChIKey
IHZVNLCJBRYDKS-JFZKZVACSA-N
Compound name
methyl N-[(E)-[(Z)-2-(methoxymethyl)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.03476 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.04204 171.5
[M+Na]+ 338.02398 175.7
[M-H]- 314.02748 176.2
[M+NH4]+ 333.06858 185.7
[M+K]+ 353.99792 168.5
[M+H-H2O]+ 298.03202 168.2
[M+HCOO]- 360.03296 187.0
[M+CH3COO]- 374.04861 200.4
[M+Na-2H]- 336.00943 172.9
[M]+ 315.03421 173.1
[M]- 315.03531 173.1
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.