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]+ 346.121996 179.7
[M+Na]+ 368.103938 183.0
[M-H]- 344.107444 186.1
[M+NH4]+ 363.148543 190.7
[M+K]+ 384.077878 174.4
[M+H-H2O]+ 328.111980 174.6
[M+HCOO]- 390.112921 193.7
[M+CH3COO]- 404.128571 202.5
[M+Na-2H]- 366.089386 179.9
[M]+ 345.11417142 176.0
[M]- 345.11526858 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.