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

7
Patents

331.13544 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.142716 177.1
[M+Na]+ 354.124658 181.7
[M-H]- 330.128164 179.1
[M+NH4]+ 349.169263 185.4
[M+K]+ 370.098598 175.0
[M+H-H2O]+ 314.132700 167.4
[M+HCOO]- 376.133641 183.8
[M+CH3COO]- 390.149291 184.3
[M+Na-2H]- 352.110106 175.7
[M]+ 331.13489142 171.8
[M]- 331.13598858 171.8
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