CID 28819316

1-{[5-(2-nitrophenyl)thiophen-2-yl]methyl}piperazine

Structural Information

Molecular Formula
C15H17N3O2S
SMILES
C1CN(CCN1)CC2=CC=C(S2)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C15H17N3O2S/c19-18(20)14-4-2-1-3-13(14)15-6-5-12(21-15)11-17-9-7-16-8-10-17/h1-6,16H,7-11H2
InChIKey
KYIVPMPGFGHZHK-UHFFFAOYSA-N
Compound name
1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.10416 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.11144 167.2
[M+Na]+ 326.09338 171.4
[M-H]- 302.09688 172.5
[M+NH4]+ 321.13798 179.6
[M+K]+ 342.06732 161.8
[M+H-H2O]+ 286.10142 162.8
[M+HCOO]- 348.10236 181.2
[M+CH3COO]- 362.11801 192.1
[M+Na-2H]- 324.07883 168.9
[M]+ 303.10361 161.1
[M]- 303.10471 161.1
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.