PubChemLite - 69838-61-5 (C27H25F6N3O2S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCOC(=O)C2=CC=CC=C2NC3=CC(=CC=C3)SC(F)(F)F)C4=CC=CC(=C4)C(F)(F)F

InChI

InChI=1S/C27H25F6N3O2S/c28-26(29,30)19-5-3-7-21(17-19)36-13-11-35(12-14-36)15-16-38-25(37)23-9-1-2-10-24(23)34-20-6-4-8-22(18-20)39-27(31,32)33/h1-10,17-18,34H,11-16H2

InChIKey

UJZCMGCTDZAKKC-UHFFFAOYSA-N

Compound name

2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[3-(trifluoromethylsulfanyl)anilino]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]+	570.16445	230.8
[M+Na]+	592.14639	234.9
[M-H]-	568.14989	231.1
[M+NH4]+	587.19099	231.1
[M+K]+	608.12033	225.9
[M+H-H2O]+	552.15443	213.4
[M+HCOO]-	614.15537	232.4
[M+CH3COO]-	628.17102	250.2
[M+Na-2H]-	590.13184	227.7
[M]+	569.15662	222.8
[M]-	569.15772	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.16445

230.8

[M+Na]+

592.14639

234.9

[M-H]-

568.14989

231.1

[M+NH4]+

587.19099

231.1

[M+K]+

608.12033

225.9

[M+H-H2O]+

552.15443

213.4

[M+HCOO]-

614.15537

232.4

[M+CH3COO]-

628.17102

250.2

[M+Na-2H]-

590.13184

227.7

[M]+

569.15662

222.8

[M]-

569.15772

222.8

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

69838-61-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe