CID 9578411

1-piperazinecarbothioic acid, 4-methyl-, (5-nitrofurfurylidene)hydrazide

Structural Information

Molecular Formula
C11H15N5O3S
SMILES
CN1CCN(CC1)C(=S)N/N=C/C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C11H15N5O3S/c1-14-4-6-15(7-5-14)11(20)13-12-8-9-2-3-10(19-9)16(17)18/h2-3,8H,4-7H2,1H3,(H,13,20)/b12-8+
InChIKey
PXBKTZYLYWNMGL-XYOKQWHBSA-N
Compound name
4-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]piperazine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.08957 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.09685 165.2
[M+Na]+ 320.07879 169.3
[M-H]- 296.08229 171.0
[M+NH4]+ 315.12339 177.6
[M+K]+ 336.05273 163.3
[M+H-H2O]+ 280.08683 160.9
[M+HCOO]- 342.08777 182.6
[M+CH3COO]- 356.10342 198.2
[M+Na-2H]- 318.06424 168.7
[M]+ 297.08902 161.8
[M]- 297.09012 161.8
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.