CID 3043264

Brn 0601532

Structural Information

Molecular Formula
C30H26F6N4O2S
SMILES
C1CN(CCN1CCOC(=O)C2=CC=CC=C2NC3=C4C=CC=C(C4=NC=C3)C(F)(F)F)C5=CC(=CC=C5)SC(F)(F)F
InChI
InChI=1S/C30H26F6N4O2S/c31-29(32,33)24-9-4-8-22-26(11-12-37-27(22)24)38-25-10-2-1-7-23(25)28(41)42-18-17-39-13-15-40(16-14-39)20-5-3-6-21(19-20)43-30(34,35)36/h1-12,19H,13-18H2,(H,37,38)
InChIKey
LBPNOXZKBSBBPT-UHFFFAOYSA-N
Compound name
2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

620.1681 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.17538 214.9
[M+Na]+ 643.15732 220.4
[M+NH4]+ 638.20192 215.6
[M+K]+ 659.13126 214.5
[M-H]- 619.16082 212.4
[M+Na-2H]- 641.14277 218.3
[M]+ 620.16755 214.9
[M]- 620.16865 214.9
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

No patent data available for this compound.