CID 688041

7-(trifluoromethyl)quinoline-4-thiol

Structural Information

Molecular Formula
C10H6F3NS
SMILES
C1=CC2=C(C=C1C(F)(F)F)NC=CC2=S
InChI
InChI=1S/C10H6F3NS/c11-10(12,13)6-1-2-7-8(5-6)14-4-3-9(7)15/h1-5H,(H,14,15)
InChIKey
DBWDEWRMEKXOFI-UHFFFAOYSA-N
Compound name
7-(trifluoromethyl)-1H-quinoline-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

513
Patents

229.0173 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.02458 141.0
[M+Na]+ 252.00652 152.1
[M-H]- 228.01002 139.6
[M+NH4]+ 247.05112 159.2
[M+K]+ 267.98046 145.7
[M+H-H2O]+ 212.01456 132.9
[M+HCOO]- 274.01550 152.7
[M+CH3COO]- 288.03115 185.0
[M+Na-2H]- 249.99197 145.9
[M]+ 229.01675 137.3
[M]- 229.01785 137.3
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