CID 9570285

2-furaldehyde, 5-nitro-, 4,4-diethyl-3-thiosemicarbazone

Structural Information

Molecular Formula
C10H14N4O3S
SMILES
CCN(CC)C(=S)N/N=C/C1=CC=C(O1)[N+](=O)[O-]
InChI
InChI=1S/C10H14N4O3S/c1-3-13(4-2)10(18)12-11-7-8-5-6-9(17-8)14(15)16/h5-7H,3-4H2,1-2H3,(H,12,18)/b11-7+
InChIKey
AXOKQUITRHIXGR-YRNVUSSQSA-N
Compound name
1,1-diethyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

270.07867 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.085946 161.7
[M+Na]+ 293.067888 166.1
[M-H]- 269.071394 168.4
[M+NH4]+ 288.112493 178.2
[M+K]+ 309.041828 161.8
[M+H-H2O]+ 253.075930 158.2
[M+HCOO]- 315.076871 185.5
[M+CH3COO]- 329.092521 200.1
[M+Na-2H]- 291.053336 165.6
[M]+ 270.07812142 163.4
[M]- 270.07921858 163.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.