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
2
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]+ 340.076856 174.1
[M+Na]+ 362.058798 181.0
[M-H]- 338.062304 179.2
[M+NH4]+ 357.103403 187.7
[M+K]+ 378.032738 176.1
[M+H-H2O]+ 322.066840 167.0
[M+HCOO]- 384.067781 183.0
[M+CH3COO]- 398.083431 207.6
[M+Na-2H]- 360.044246 172.0
[M]+ 339.06903142 178.7
[M]- 339.07012858 178.7
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.