CID 3062770

Brn 6256475

Structural Information

Molecular Formula
C28H25F3N4O3S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC=C(C=C3)NC4=C5C=CC(=CC5=NC=C4)C(F)(F)F
InChI
InChI=1S/C28H25F3N4O3S/c1-39(37,38)23-9-7-22(8-10-23)34-14-16-35(17-15-34)27(36)19-2-5-21(6-3-19)33-25-12-13-32-26-18-20(28(29,30)31)4-11-24(25)26/h2-13,18H,14-17H2,1H3,(H,32,33)
InChIKey
SJQGUIRFPZLYEX-UHFFFAOYSA-N
Compound name
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

554.16 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.16728 221.0
[M+Na]+ 577.14922 231.3
[M+NH4]+ 572.19382 223.8
[M+K]+ 593.12316 223.8
[M-H]- 553.15272 222.3
[M+Na-2H]- 575.13467 227.9
[M]+ 554.15945 223.0
[M]- 554.16055 223.0
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.