CID 3073623

151092-54-5

Structural Information

Molecular Formula
C17H21N3O2S
SMILES
CC1=CC(=CC=C1)C(CN2CCC(=CC2)C3=NNC(=O)CS3)O
InChI
InChI=1S/C17H21N3O2S/c1-12-3-2-4-14(9-12)15(21)10-20-7-5-13(6-8-20)17-19-18-16(22)11-23-17/h2-5,9,15,21H,6-8,10-11H2,1H3,(H,18,22)
InChIKey
NTTOTKBBVLKHMF-UHFFFAOYSA-N
Compound name
2-[1-[2-hydroxy-2-(3-methylphenyl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4H-1,3,4-thiadiazin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

331.13544 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14272 176.5
[M+Na]+ 354.12466 188.7
[M+NH4]+ 349.16926 183.2
[M+K]+ 370.09860 180.4
[M-H]- 330.12816 180.0
[M+Na-2H]- 352.11011 182.9
[M]+ 331.13489 179.5
[M]- 331.13599 179.5
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

patents stripe