CID 5276686

Akos034336241

Structural Information

Molecular Formula
C17H16N4OS
SMILES
C1CN(CC2=CC=CC=C21)CN3C(=S)OC(=N3)C4=CC=NC=C4
InChI
InChI=1S/C17H16N4OS/c23-17-21(19-16(22-17)14-5-8-18-9-6-14)12-20-10-7-13-3-1-2-4-15(13)11-20/h1-6,8-9H,7,10-12H2
InChIKey
YWPNHSYJAHMBKI-UHFFFAOYSA-N
Compound name
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.1045 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.11178 174.1
[M+Na]+ 347.09372 184.4
[M-H]- 323.09722 180.4
[M+NH4]+ 342.13832 184.9
[M+K]+ 363.06766 178.4
[M+H-H2O]+ 307.10176 164.2
[M+HCOO]- 369.10270 186.3
[M+CH3COO]- 383.11835 184.5
[M+Na-2H]- 345.07917 176.0
[M]+ 324.10395 175.2
[M]- 324.10505 175.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.