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]+ 250.089626 153.9
[M+Na]+ 272.071568 162.1
[M-H]- 248.075074 157.1
[M+NH4]+ 267.116173 171.8
[M+K]+ 288.045508 158.7
[M+H-H2O]+ 232.079610 147.2
[M+HCOO]- 294.080551 168.8
[M+CH3COO]- 308.096201 192.5
[M+Na-2H]- 270.057016 157.0
[M]+ 249.08180142 157.6
[M]- 249.08289858 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.