CID 2763860

6-(tert-butyl) 3-methyl 2-amino-4,7-dihydrothieno[2,3-c]pyridine-3,6(5h)-dicarboxylate

Structural Information

Molecular Formula
C14H20N2O4S
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)SC(=C2C(=O)OC)N
InChI
InChI=1S/C14H20N2O4S/c1-14(2,3)20-13(18)16-6-5-8-9(7-16)21-11(15)10(8)12(17)19-4/h5-7,15H2,1-4H3
InChIKey
LGHKBJKZINPCMI-UHFFFAOYSA-N
Compound name
6-O-tert-butyl 3-O-methyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

312.11438 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12166 173.0
[M+Na]+ 335.10360 179.5
[M-H]- 311.10710 175.6
[M+NH4]+ 330.14820 189.6
[M+K]+ 351.07754 177.7
[M+H-H2O]+ 295.11164 167.5
[M+HCOO]- 357.11258 185.1
[M+CH3COO]- 371.12823 204.8
[M+Na-2H]- 333.08905 171.6
[M]+ 312.11383 176.2
[M]- 312.11493 176.2
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