CID 46781055

2137493-39-9

Structural Information

Molecular Formula
C16H16ClNO2S
SMILES
COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)SC=C3
InChI
InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-11-7-9-21-14(11)10-18/h2-5,7,9,15H,6,8,10H2,1H3
InChIKey
ZEIGZKQSYIWMTR-UHFFFAOYSA-N
Compound name
methyl 2-(2-chlorophenyl)-2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

321.05902 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.066296 172.2
[M+Na]+ 344.048238 179.9
[M-H]- 320.051744 178.4
[M+NH4]+ 339.092843 189.4
[M+K]+ 360.022178 174.8
[M+H-H2O]+ 304.056280 165.9
[M+HCOO]- 366.057221 181.5
[M+CH3COO]- 380.072871 183.1
[M+Na-2H]- 342.033686 171.1
[M]+ 321.05847142 175.7
[M]- 321.05956858 175.7
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