CID 207327

29650-20-2

Structural Information

Molecular Formula
C13H16N2O2S
SMILES
CCOC(=O)C1=C(SC2=C1CCN(C2)CC#C)N
InChI
InChI=1S/C13H16N2O2S/c1-3-6-15-7-5-9-10(8-15)18-12(14)11(9)13(16)17-4-2/h1H,4-8,14H2,2H3
InChIKey
JLEDGEOZHUVARQ-UHFFFAOYSA-N
Compound name
ethyl 2-amino-6-prop-2-ynyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

264.09326 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.10054 163.9
[M+Na]+ 287.08248 173.9
[M-H]- 263.08598 165.2
[M+NH4]+ 282.12708 180.4
[M+K]+ 303.05642 168.5
[M+H-H2O]+ 247.09052 151.9
[M+HCOO]- 309.09146 173.3
[M+CH3COO]- 323.10711 203.7
[M+Na-2H]- 285.06793 161.7
[M]+ 264.09271 159.7
[M]- 264.09381 159.7
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