CID 3073629

151092-57-8

Structural Information

Molecular Formula
C16H18N4O4S
SMILES
C1CN(CC=C1C2=NNC(=O)CS2)CC(C3=CC(=CC=C3)[N+](=O)[O-])O
InChI
InChI=1S/C16H18N4O4S/c21-14(12-2-1-3-13(8-12)20(23)24)9-19-6-4-11(5-7-19)16-18-17-15(22)10-25-16/h1-4,8,14,21H,5-7,9-10H2,(H,17,22)
InChIKey
NAYWIBWHEXLDNQ-UHFFFAOYSA-N
Compound name
2-[1-[2-hydroxy-2-(3-nitrophenyl)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

6
Patents

362.1049 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.11218 175.4
[M+Na]+ 385.09412 186.9
[M+NH4]+ 380.13872 180.9
[M+K]+ 401.06806 182.9
[M-H]- 361.09762 179.2
[M+Na-2H]- 383.07957 181.3
[M]+ 362.10435 178.1
[M]- 362.10545 178.1
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