CID 3073627

151092-56-7

Structural Information

Molecular Formula
C18H23N3O2S
SMILES
CC1=CC(=C(C=C1)C(CN2CCC(=CC2)C3=NNC(=O)CS3)O)C
InChI
InChI=1S/C18H23N3O2S/c1-12-3-4-15(13(2)9-12)16(22)10-21-7-5-14(6-8-21)18-20-19-17(23)11-24-18/h3-5,9,16,22H,6-8,10-11H2,1-2H3,(H,19,23)
InChIKey
KLGLKFZOTAXIGM-UHFFFAOYSA-N
Compound name
2-[1-[2-(2,4-dimethylphenyl)-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

6
Patents

345.1511 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.15838 181.8
[M+Na]+ 368.14032 186.8
[M-H]- 344.14382 184.0
[M+NH4]+ 363.18492 189.8
[M+K]+ 384.11426 180.0
[M+H-H2O]+ 328.14836 172.2
[M+HCOO]- 390.14930 188.2
[M+CH3COO]- 404.16495 188.9
[M+Na-2H]- 366.12577 179.2
[M]+ 345.15055 177.3
[M]- 345.15165 177.3
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