CID 2794740

6-tert-butyl 3-ethyl 2-amino-4h,5h,6h,7h-thieno[2,3-c]pyridine-3,6-dicarboxylate

Structural Information

Molecular Formula
C15H22N2O4S
SMILES
CCOC(=O)C1=C(SC2=C1CCN(C2)C(=O)OC(C)(C)C)N
InChI
InChI=1S/C15H22N2O4S/c1-5-20-13(18)11-9-6-7-17(8-10(9)22-12(11)16)14(19)21-15(2,3)4/h5-8,16H2,1-4H3
InChIKey
XSXVOVXVHBSSSN-UHFFFAOYSA-N
Compound name
6-O-tert-butyl 3-O-ethyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

165
Patents

326.13004 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.137316 177.4
[M+Na]+ 349.119258 183.5
[M-H]- 325.122764 179.8
[M+NH4]+ 344.163863 193.5
[M+K]+ 365.093198 181.5
[M+H-H2O]+ 309.127300 171.8
[M+HCOO]- 371.128241 189.3
[M+CH3COO]- 385.143891 207.7
[M+Na-2H]- 347.104706 175.6
[M]+ 326.12949142 181.0
[M]- 326.13058858 181.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe