CID 217458

Icr 328

Structural Information

Molecular Formula
C15H16ClF3N2S
SMILES
C1=CC2=C(C=CN=C2C=C1C(F)(F)F)NCCCSCCCl
InChI
InChI=1S/C15H16ClF3N2S/c16-5-9-22-8-1-6-20-13-4-7-21-14-10-11(15(17,18)19)2-3-12(13)14/h2-4,7,10H,1,5-6,8-9H2,(H,20,21)
InChIKey
NQSIBTWHHATSTF-UHFFFAOYSA-N
Compound name
N-[3-(2-chloroethylsulfanyl)propyl]-7-(trifluoromethyl)quinolin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.06747 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.07475 172.4
[M+Na]+ 371.05669 181.0
[M-H]- 347.06019 171.0
[M+NH4]+ 366.10129 186.8
[M+K]+ 387.03063 173.2
[M+H-H2O]+ 331.06473 163.0
[M+HCOO]- 393.06567 180.1
[M+CH3COO]- 407.08132 211.6
[M+Na-2H]- 369.04214 175.5
[M]+ 348.06692 174.2
[M]- 348.06802 174.2
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.