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]+ 342.12708 177.8
[M+Na]+ 364.10902 180.9
[M-H]- 340.11252 183.6
[M+NH4]+ 359.15362 187.1
[M+K]+ 380.08296 171.0
[M+H-H2O]+ 324.11706 171.9
[M+HCOO]- 386.11800 190.4
[M+CH3COO]- 400.13365 203.0
[M+Na-2H]- 362.09447 180.0
[M]+ 341.11925 172.1
[M]- 341.12035 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.