CID 207314

29635-13-0

Structural Information

Molecular Formula
C17H19ClN2O2S
SMILES
CCOC(=O)C1=C(SC2=C1CCN(C2)CC3=CC=C(C=C3)Cl)N
InChI
InChI=1S/C17H19ClN2O2S/c1-2-22-17(21)15-13-7-8-20(10-14(13)23-16(15)19)9-11-3-5-12(18)6-4-11/h3-6H,2,7-10,19H2,1H3
InChIKey
QDUCRSRYRSKSIR-UHFFFAOYSA-N
Compound name
ethyl 2-amino-6-[(4-chlorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

350.08557 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.09285 180.7
[M+Na]+ 373.07479 188.9
[M-H]- 349.07829 186.5
[M+NH4]+ 368.11939 196.6
[M+K]+ 389.04873 182.7
[M+H-H2O]+ 333.08283 174.2
[M+HCOO]- 395.08377 190.9
[M+CH3COO]- 409.09942 191.0
[M+Na-2H]- 371.06024 178.5
[M]+ 350.08502 184.2
[M]- 350.08612 184.2
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