CID 3006026

N'-[1-(1-isoquinolinyl)ethyl]-4-phenyl-1-piperazinecarbothiohydrazide

Structural Information

Molecular Formula
C22H25N5S
SMILES
CC(C1=NC=CC2=CC=CC=C21)NNC(=S)N3CCN(CC3)C4=CC=CC=C4
InChI
InChI=1S/C22H25N5S/c1-17(21-20-10-6-5-7-18(20)11-12-23-21)24-25-22(28)27-15-13-26(14-16-27)19-8-3-2-4-9-19/h2-12,17,24H,13-16H2,1H3,(H,25,28)
InChIKey
NAQYSFQAXKVROG-UHFFFAOYSA-N
Compound name
N'-(1-isoquinolin-1-ylethyl)-4-phenylpiperazine-1-carbothiohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.18307 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.19035 189.2
[M+Na]+ 414.17229 192.5
[M-H]- 390.17579 193.9
[M+NH4]+ 409.21689 196.5
[M+K]+ 430.14623 184.8
[M+H-H2O]+ 374.18033 178.0
[M+HCOO]- 436.18127 199.2
[M+CH3COO]- 450.19692 195.7
[M+Na-2H]- 412.15774 192.2
[M]+ 391.18252 184.3
[M]- 391.18362 184.3
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.