CID 3076250

Piperazine, 1-((2-nitrophenyl)thioxomethyl)-4-(phenylmethyl)-, monohydrochloride

Structural Information

Molecular Formula
C18H19N3O2S
SMILES
C1CN(CCN1CC2=CC=CC=C2)C(=S)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C18H19N3O2S/c22-21(23)17-9-5-4-8-16(17)18(24)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKey
XXLXGSIMJKQWNS-UHFFFAOYSA-N
Compound name
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.1198 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.127076 177.8
[M+Na]+ 364.109018 180.9
[M-H]- 340.112524 183.6
[M+NH4]+ 359.153623 187.1
[M+K]+ 380.082958 171.0
[M+H-H2O]+ 324.117060 171.9
[M+HCOO]- 386.118001 190.4
[M+CH3COO]- 400.133651 203.0
[M+Na-2H]- 362.094466 180.0
[M]+ 341.11925142 172.1
[M]- 341.12034858 172.1
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.