CID 3043256

55300-41-9

Structural Information

Molecular Formula
C30H28ClF3N4O2
SMILES
CC1=C(C=CC=C1Cl)N2CCN(CC2)CCOC(=O)C3=CC=CC=C3NC4=C5C=CC(=CC5=NC=C4)C(F)(F)F
InChI
InChI=1S/C30H28ClF3N4O2/c1-20-24(31)6-4-8-28(20)38-15-13-37(14-16-38)17-18-40-29(39)23-5-2-3-7-25(23)36-26-11-12-35-27-19-21(30(32,33)34)9-10-22(26)27/h2-12,19H,13-18H2,1H3,(H,35,36)
InChIKey
KIBYJXFSKVUPLA-UHFFFAOYSA-N
Compound name
2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.1853 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.19258 232.8
[M+Na]+ 591.17452 244.9
[M+NH4]+ 586.21912 236.4
[M+K]+ 607.14846 236.3
[M-H]- 567.17802 235.3
[M+Na-2H]- 589.15997 239.1
[M]+ 568.18475 235.3
[M]- 568.18585 235.3
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.