CID 3073625

151092-55-6

Structural Information

Molecular Formula
C17H21N3O2S
SMILES
CC1=CC=C(C=C1)C(CN2CCC(=CC2)C3=NNC(=O)CS3)O
InChI
InChI=1S/C17H21N3O2S/c1-12-2-4-13(5-3-12)15(21)10-20-8-6-14(7-9-20)17-19-18-16(22)11-23-17/h2-6,15,21H,7-11H2,1H3,(H,18,22)
InChIKey
FTSUXIBMZIIYIL-UHFFFAOYSA-N
Compound name
2-[1-[2-hydroxy-2-(4-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]+ 332.14272 177.1
[M+Na]+ 354.12466 181.7
[M-H]- 330.12816 179.1
[M+NH4]+ 349.16926 185.4
[M+K]+ 370.09860 175.0
[M+H-H2O]+ 314.13270 167.4
[M+HCOO]- 376.13364 183.8
[M+CH3COO]- 390.14929 184.3
[M+Na-2H]- 352.11011 175.7
[M]+ 331.13489 171.8
[M]- 331.13599 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