CID 3073621

151092-53-4

Structural Information

Molecular Formula
C16H18ClN3O2S
SMILES
C1CN(CC=C1C2=NNC(=O)CS2)CC(C3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C16H18ClN3O2S/c17-13-3-1-11(2-4-13)14(21)9-20-7-5-12(6-8-20)16-19-18-15(22)10-23-16/h1-5,14,21H,6-10H2,(H,18,22)
InChIKey
DITLSMSEZLZJGW-UHFFFAOYSA-N
Compound name
2-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]-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

351.0808 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.08808 176.8
[M+Na]+ 374.07002 182.4
[M-H]- 350.07352 178.9
[M+NH4]+ 369.11462 185.2
[M+K]+ 390.04396 174.8
[M+H-H2O]+ 334.07806 167.9
[M+HCOO]- 396.07900 179.4
[M+CH3COO]- 410.09465 184.1
[M+Na-2H]- 372.05547 175.7
[M]+ 351.08025 173.3
[M]- 351.08135 173.3
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

patents stripe