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: 0
Patents: 364.06485 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	365.072126	183.0
[M+Na]+	387.054068	190.9
[M-H]-	363.057574	189.0
[M+NH4]+	382.098673	198.2
[M+K]+	403.028008	185.4
[M+H-H2O]+	347.062110	176.8
[M+HCOO]-	409.063051	192.6
[M+CH3COO]-	423.078701	213.2
[M+Na-2H]-	385.039516	180.2
[M]+	364.06430142	186.6
[M]-	364.06539858	186.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe