CID 2775689

175203-42-6

Structural Information

Molecular Formula
C13H10F3NO2S
SMILES
COC(=O)CSC1=CC(=NC2=CC=CC=C21)C(F)(F)F
InChI
InChI=1S/C13H10F3NO2S/c1-19-12(18)7-20-10-6-11(13(14,15)16)17-9-5-3-2-4-8(9)10/h2-6H,7H2,1H3
InChIKey
AGLNLBXMPKNXDP-UHFFFAOYSA-N
Compound name
methyl 2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.03842 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.04570 161.8
[M+Na]+ 324.02764 171.3
[M-H]- 300.03114 161.3
[M+NH4]+ 319.07224 177.4
[M+K]+ 340.00158 166.7
[M+H-H2O]+ 284.03568 152.4
[M+HCOO]- 346.03662 173.3
[M+CH3COO]- 360.05227 200.6
[M+Na-2H]- 322.01309 164.8
[M]+ 301.03787 163.1
[M]- 301.03897 163.1
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.