CID 264065

2-benzoylmethylthioquinoline hydrobromide

Structural Information

Molecular Formula
C17H13NOS
SMILES
C1=CC=C(C=C1)C(=O)CSC2=NC3=CC=CC=C3C=C2
InChI
InChI=1S/C17H13NOS/c19-16(14-7-2-1-3-8-14)12-20-17-11-10-13-6-4-5-9-15(13)18-17/h1-11H,12H2
InChIKey
DIPYPJQXQZAPRZ-UHFFFAOYSA-N
Compound name
1-phenyl-2-quinolin-2-ylsulfanylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

279.07178 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.07906 161.5
[M+Na]+ 302.06100 169.6
[M-H]- 278.06450 167.5
[M+NH4]+ 297.10560 177.3
[M+K]+ 318.03494 163.7
[M+H-H2O]+ 262.06904 153.2
[M+HCOO]- 324.06998 177.8
[M+CH3COO]- 338.08563 173.0
[M+Na-2H]- 300.04645 166.6
[M]+ 279.07123 163.6
[M]- 279.07233 163.6
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

patents stripe