CID 114299

63816-13-7

Structural Information

Molecular Formula
C14H18NOS
SMILES
CC[N+]1=C(C=CC2=C1C=CC(=C2)OC)SCC
InChI
InChI=1S/C14H18NOS/c1-4-15-13-8-7-12(16-3)10-11(13)6-9-14(15)17-5-2/h6-10H,4-5H2,1-3H3/q+1
InChIKey
DIIBQYOVQQKCGL-UHFFFAOYSA-N
Compound name
1-ethyl-2-ethylsulfanyl-6-methoxyquinolin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

248.11092 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11820 154.2
[M+Na]+ 271.10014 163.6
[M-H]- 247.10364 158.1
[M+NH4]+ 266.14474 172.3
[M+K]+ 287.07408 153.9
[M+H-H2O]+ 231.10818 150.0
[M+HCOO]- 293.10912 170.4
[M+CH3COO]- 307.12477 189.1
[M+Na-2H]- 269.08559 160.2
[M]+ 248.11037 158.5
[M]- 248.11147 158.5
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.