CID 217456

38914-94-2

Structural Information

Molecular Formula
C14H14ClF3N2S
SMILES
C1=CC2=C(C=CN=C2C=C1C(F)(F)F)NCCSCCCl
InChI
InChI=1S/C14H14ClF3N2S/c15-4-7-21-8-6-20-12-3-5-19-13-9-10(14(16,17)18)1-2-11(12)13/h1-3,5,9H,4,6-8H2,(H,19,20)
InChIKey
IPEUMFVEIMSNSC-UHFFFAOYSA-N
Compound name
N-[2-(2-chloroethylsulfanyl)ethyl]-7-(trifluoromethyl)quinolin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.05182 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.05910 167.9
[M+Na]+ 357.04104 177.0
[M-H]- 333.04454 166.8
[M+NH4]+ 352.08564 182.9
[M+K]+ 373.01498 169.4
[M+H-H2O]+ 317.04908 158.8
[M+HCOO]- 379.05002 176.0
[M+CH3COO]- 393.06567 208.7
[M+Na-2H]- 355.02649 171.5
[M]+ 334.05127 169.4
[M]- 334.05237 169.4
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.