PubChemLite - Aneb-001 (C22H24ClF3N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)N1CC(C1)O[C@H](C2=CC=C(C=C2)Cl)C3=CC=CC=C3C(F)(F)F

InChI

InChI=1S/C22H24ClF3N2O2/c1-21(2,3)27-20(29)28-12-16(13-28)30-19(14-8-10-15(23)11-9-14)17-6-4-5-7-18(17)22(24,25)26/h4-11,16,19H,12-13H2,1-3H3,(H,27,29)/t19-/m1/s1

InChIKey

BNLYOVHLLDBOFZ-LJQANCHMSA-N

Compound name

N-tert-butyl-3-[(R)-(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide

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]+	441.15511	203.2
[M+Na]+	463.13705	208.0
[M-H]-	439.14055	206.7
[M+NH4]+	458.18165	205.5
[M+K]+	479.11099	205.3
[M+H-H2O]+	423.14509	186.4
[M+HCOO]-	485.14603	210.5
[M+CH3COO]-	499.16168	231.7
[M+Na-2H]-	461.12250	202.0
[M]+	440.14728	210.1
[M]-	440.14838	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.15511

203.2

[M+Na]+

463.13705

208.0

[M-H]-

439.14055

206.7

[M+NH4]+

458.18165

205.5

[M+K]+

479.11099

205.3

[M+H-H2O]+

423.14509

186.4

[M+HCOO]-

485.14603

210.5

[M+CH3COO]-

499.16168

231.7

[M+Na-2H]-

461.12250

202.0

[M]+

440.14728

210.1

[M]-

440.14838

210.1

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

Aneb-001

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe