CID 212360

Brn 1023983

Structural Information

Molecular Formula
C17H17ClN2O3S
SMILES
CCOC(=O)C1=C(SC2=C1CCN(C2)C(=O)C3=CC=C(C=C3)Cl)N
InChI
InChI=1S/C17H17ClN2O3S/c1-2-23-17(22)14-12-7-8-20(9-13(12)24-15(14)19)16(21)10-3-5-11(18)6-4-10/h3-6H,2,7-9,19H2,1H3
InChIKey
BRBNFWSLQZPFQO-UHFFFAOYSA-N
Compound name
ethyl 2-amino-6-(4-chlorobenzoyl)-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

364.06485 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.07213 183.0
[M+Na]+ 387.05407 190.9
[M-H]- 363.05757 189.0
[M+NH4]+ 382.09867 198.2
[M+K]+ 403.02801 185.4
[M+H-H2O]+ 347.06211 176.8
[M+HCOO]- 409.06305 192.6
[M+CH3COO]- 423.07870 213.2
[M+Na-2H]- 385.03952 180.2
[M]+ 364.06430 186.6
[M]- 364.06540 186.6
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