171338-27-5 (C20H18F7NO2)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](NCCO2)C3=CC=C(C=C3)F

InChI

InChI=1S/C20H18F7NO2/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2-5,8-11,17-18,28H,6-7H2,1H3/t11-,17+,18-/m1/s1

InChIKey

AFBDSAJOMZYQAI-CNOZUTPLSA-N

Compound name

(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine

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]+	438.129876	200.3
[M+Na]+	460.111818	207.0
[M-H]-	436.115324	198.4
[M+NH4]+	455.156423	205.9
[M+K]+	476.085758	201.1
[M+H-H2O]+	420.119860	185.1
[M+HCOO]-	482.120801	204.4
[M+CH3COO]-	496.136451	225.5
[M+Na-2H]-	458.097266	198.1
[M]+	437.12205142	188.3
[M]-	437.12314858	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.129876

200.3

[M+Na]+

460.111818

207.0

[M-H]-

436.115324

198.4

[M+NH4]+

455.156423

205.9

[M+K]+

476.085758

201.1

[M+H-H2O]+

420.119860

185.1

[M+HCOO]-

482.120801

204.4

[M+CH3COO]-

496.136451

225.5

[M+Na-2H]-

458.097266

198.1

[M]+

437.12205142

188.3

[M]-

437.12314858

188.3

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

171338-27-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe