CID 408486

5431-56-1

Structural Information

Molecular Formula
C18H17NOS
SMILES
CC1=CC=C(C=C1)SC2=C3C=C(C=CC3=NC(=C2)C)OC
InChI
InChI=1S/C18H17NOS/c1-12-4-7-15(8-5-12)21-18-10-13(2)19-17-9-6-14(20-3)11-16(17)18/h4-11H,1-3H3
InChIKey
LOBZUCYCVJYALV-UHFFFAOYSA-N
Compound name
6-methoxy-2-methyl-4-(4-methylphenyl)sulfanylquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.1031 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.11038 166.9
[M+Na]+ 318.09232 177.2
[M-H]- 294.09582 173.8
[M+NH4]+ 313.13692 183.1
[M+K]+ 334.06626 171.2
[M+H-H2O]+ 278.10036 158.6
[M+HCOO]- 340.10130 183.6
[M+CH3COO]- 354.11695 179.0
[M+Na-2H]- 316.07777 170.4
[M]+ 295.10255 171.8
[M]- 295.10365 171.8
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.