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 179.7
[M+Na]+ 368.10394 183.0
[M-H]- 344.10744 186.1
[M+NH4]+ 363.14854 190.7
[M+K]+ 384.07788 174.4
[M+H-H2O]+ 328.11198 174.6
[M+HCOO]- 390.11292 193.7
[M+CH3COO]- 404.12857 202.5
[M+Na-2H]- 366.08939 179.9
[M]+ 345.11417 176.0
[M]- 345.11527 176.0
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.