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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	298.096846	165.2
[M+Na]+	320.078788	169.3
[M-H]-	296.082294	171.0
[M+NH4]+	315.123393	177.6
[M+K]+	336.052728	163.3
[M+H-H2O]+	280.086830	160.9
[M+HCOO]-	342.087771	182.6
[M+CH3COO]-	356.103421	198.2
[M+Na-2H]-	318.064236	168.7
[M]+	297.08902142	161.8
[M]-	297.09011858	161.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.