CID 53621895

Tert-butyl 3-methanesulfonyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-6-carboxylate

Structural Information

Molecular Formula
C14H20N2O5S
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(C(=O)N2)S(=O)(=O)C
InChI
InChI=1S/C14H20N2O5S/c1-14(2,3)21-13(18)16-6-5-10-9(8-16)7-11(12(17)15-10)22(4,19)20/h7H,5-6,8H2,1-4H3,(H,15,17)
InChIKey
WSSCWGQHRJSJBV-UHFFFAOYSA-N
Compound name
tert-butyl 3-methylsulfonyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.10928 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.11656 173.7
[M+Na]+ 351.09850 181.4
[M-H]- 327.10200 174.1
[M+NH4]+ 346.14310 186.1
[M+K]+ 367.07244 178.1
[M+H-H2O]+ 311.10654 167.6
[M+HCOO]- 373.10748 181.9
[M+CH3COO]- 387.12313 201.9
[M+Na-2H]- 349.08395 177.0
[M]+ 328.10873 176.5
[M]- 328.10983 176.5
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

No patent data available for this compound.