CID 212358

24237-43-2

Structural Information

Molecular Formula
C12H16N2O3S
SMILES
CCOC(=O)C1=C(SC2=C1CCN(C2)C(=O)C)N
InChI
InChI=1S/C12H16N2O3S/c1-3-17-12(16)10-8-4-5-14(7(2)15)6-9(8)18-11(10)13/h3-6,13H2,1-2H3
InChIKey
ZBZSPXFRUVXRKH-UHFFFAOYSA-N
Compound name
ethyl 6-acetyl-2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

268.08817 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.09545 160.2
[M+Na]+ 291.07739 167.5
[M-H]- 267.08089 163.0
[M+NH4]+ 286.12199 178.6
[M+K]+ 307.05133 164.9
[M+H-H2O]+ 251.08543 154.4
[M+HCOO]- 313.08637 174.4
[M+CH3COO]- 327.10202 197.5
[M+Na-2H]- 289.06284 158.4
[M]+ 268.08762 161.9
[M]- 268.08872 161.9
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