CID 3070020

85607-33-6

Structural Information

Molecular Formula
C9H11N3O2S
SMILES
C1CN(C(C(=O)N1)C2=CC=CS2)C(=O)N
InChI
InChI=1S/C9H11N3O2S/c10-9(14)12-4-3-11-8(13)7(12)6-2-1-5-15-6/h1-2,5,7H,3-4H2,(H2,10,14)(H,11,13)
InChIKey
MVXKTRMFTSSHDX-UHFFFAOYSA-N
Compound name
3-oxo-2-thiophen-2-ylpiperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.0572 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.064476 148.6
[M+Na]+ 248.046418 155.5
[M-H]- 224.049924 150.9
[M+NH4]+ 243.091023 165.1
[M+K]+ 264.020358 151.6
[M+H-H2O]+ 208.054460 141.6
[M+HCOO]- 270.055401 162.2
[M+CH3COO]- 284.071051 183.8
[M+Na-2H]- 246.031866 147.4
[M]+ 225.05665142 144.0
[M]- 225.05774858 144.0
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.