CID 154699963

Ns00117680

Structural Information

Molecular Formula
C16H18ClNO3S
SMILES
COC(=O)C(C1=CC=CC=C1Cl)N2CCC(=C(C2)CC=O)S
InChI
InChI=1S/C16H18ClNO3S/c1-21-16(20)15(12-4-2-3-5-13(12)17)18-8-6-14(22)11(10-18)7-9-19/h2-5,9,15,22H,6-8,10H2,1H3
InChIKey
SPCDTEIYDXUKFI-UHFFFAOYSA-N
Compound name
methyl 2-(2-chlorophenyl)-2-[5-(2-oxoethyl)-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.06958 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.07686 175.6
[M+Na]+ 362.05880 188.3
[M+NH4]+ 357.10340 183.0
[M+K]+ 378.03274 179.6
[M-H]- 338.06230 178.4
[M+Na-2H]- 360.04425 181.2
[M]+ 339.06903 178.9
[M]- 339.07013 178.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.