CID 122451

29680-85-1

Structural Information

Molecular Formula
C13H15NO2S
SMILES
CCOC(=O)N1C(C=CC2=CC=CC=C21)SC
InChI
InChI=1S/C13H15NO2S/c1-3-16-13(15)14-11-7-5-4-6-10(11)8-9-12(14)17-2/h4-9,12H,3H2,1-2H3
InChIKey
SDSIHESJXQVDJI-UHFFFAOYSA-N
Compound name
ethyl 2-methylsulfanyl-2H-quinoline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.08235 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.08963 153.9
[M+Na]+ 272.07157 162.1
[M-H]- 248.07507 157.1
[M+NH4]+ 267.11617 171.8
[M+K]+ 288.04551 158.7
[M+H-H2O]+ 232.07961 147.2
[M+HCOO]- 294.08055 168.8
[M+CH3COO]- 308.09620 192.5
[M+Na-2H]- 270.05702 157.0
[M]+ 249.08180 157.6
[M]- 249.08290 157.6
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

No patent data available for this compound.