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]+ 322.06630 172.2
[M+Na]+ 344.04824 179.9
[M-H]- 320.05174 178.4
[M+NH4]+ 339.09284 189.4
[M+K]+ 360.02218 174.8
[M+H-H2O]+ 304.05628 165.9
[M+HCOO]- 366.05722 181.5
[M+CH3COO]- 380.07287 183.1
[M+Na-2H]- 342.03369 171.1
[M]+ 321.05847 175.7
[M]- 321.05957 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