CID 391443

Nsc690647

Structural Information

Molecular Formula
C20H21N3S
SMILES
C1CN(CCN1CC2=CC=CC=C2)C(=S)C3=CNC4=CC=CC=C43
InChI
InChI=1S/C20H21N3S/c24-20(18-14-21-19-9-5-4-8-17(18)19)23-12-10-22(11-13-23)15-16-6-2-1-3-7-16/h1-9,14,21H,10-13,15H2
InChIKey
DZMQNQOWUUXICT-UHFFFAOYSA-N
Compound name
(4-benzylpiperazin-1-yl)-(1H-indol-3-yl)methanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.14563 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.15291 178.4
[M+Na]+ 358.13485 185.5
[M-H]- 334.13835 183.3
[M+NH4]+ 353.17945 190.4
[M+K]+ 374.10879 177.4
[M+H-H2O]+ 318.14289 168.9
[M+HCOO]- 380.14383 189.0
[M+CH3COO]- 394.15948 187.2
[M+Na-2H]- 356.12030 178.3
[M]+ 335.14508 175.4
[M]- 335.14618 175.4
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.