CID 4695560

477328-86-2

Structural Information

Molecular Formula
C17H19N3O3S
SMILES
C1CN(CCN1CCC(=O)C2=CC=CS2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H19N3O3S/c21-16(17-2-1-13-24-17)7-8-18-9-11-19(12-10-18)14-3-5-15(6-4-14)20(22)23/h1-6,13H,7-12H2
InChIKey
FDDLMBKEDYPNER-UHFFFAOYSA-N
Compound name
3-[4-(4-nitrophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.11472 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.12200 175.1
[M+Na]+ 368.10394 186.8
[M+NH4]+ 363.14854 182.3
[M+K]+ 384.07788 182.8
[M-H]- 344.10744 180.4
[M+Na-2H]- 366.08939 181.9
[M]+ 345.11417 178.4
[M]- 345.11527 178.4
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.