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 178.1
[M+Na]+ 385.09412 180.3
[M-H]- 361.09762 180.1
[M+NH4]+ 380.13872 183.6
[M+K]+ 401.06806 170.3
[M+H-H2O]+ 345.10216 172.5
[M+HCOO]- 407.10310 186.1
[M+CH3COO]- 421.11875 201.3
[M+Na-2H]- 383.07957 180.2
[M]+ 362.10435 170.4
[M]- 362.10545 170.4
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