PubChemLite - 55300-46-4 (C31H25F9N4O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCOC(=O)C2=CC=CC=C2NC3=C4C=CC(=CC4=NC=C3)C(F)(F)F)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C31H25F9N4O2/c32-29(33,34)19-5-6-23-26(7-8-41-27(23)18-19)42-25-4-2-1-3-24(25)28(45)46-14-13-43-9-11-44(12-10-43)22-16-20(30(35,36)37)15-21(17-22)31(38,39)40/h1-8,15-18H,9-14H2,(H,41,42)

InChIKey

FLJXFBNHMJIRHA-UHFFFAOYSA-N

Compound name

2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	657.19063	258.3
[M+Na]+	679.17257	264.1
[M-H]-	655.17607	255.4
[M+NH4]+	674.21717	254.2
[M+K]+	695.14651	253.7
[M+H-H2O]+	639.18061	236.7
[M+HCOO]-	701.18155	256.0
[M+CH3COO]-	715.19720	267.9
[M+Na-2H]-	677.15802	255.3
[M]+	656.18280	245.2
[M]-	656.18390	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

657.19063

258.3

[M+Na]+

679.17257

264.1

[M-H]-

655.17607

255.4

[M+NH4]+

674.21717

254.2

[M+K]+

695.14651

253.7

[M+H-H2O]+

639.18061

236.7

[M+HCOO]-

701.18155

256.0

[M+CH3COO]-

715.19720

267.9

[M+Na-2H]-

677.15802

255.3

[M]+

656.18280

245.2

[M]-

656.18390

245.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

55300-46-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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