PubChemLite - 132634-42-5 (C21H21ClF3N3O3)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=C(C(=C2)Cl)C(CN3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F)O)OC1=O

InChI

InChI=1S/C21H21ClF3N3O3/c1-26-17-11-16(22)15(10-19(17)31-20(26)30)18(29)12-27-5-7-28(8-6-27)14-4-2-3-13(9-14)21(23,24)25/h2-4,9-11,18,29H,5-8,12H2,1H3

InChIKey

QHNQSOMTWZGXCC-UHFFFAOYSA-N

Compound name

5-chloro-6-[1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3-methyl-1,3-benzoxazol-2-one

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]+	456.12962	205.6
[M+Na]+	478.11156	215.5
[M-H]-	454.11506	208.3
[M+NH4]+	473.15616	212.0
[M+K]+	494.08550	208.6
[M+H-H2O]+	438.11960	193.1
[M+HCOO]-	500.12054	210.1
[M+CH3COO]-	514.13619	212.9
[M+Na-2H]-	476.09701	203.6
[M]+	455.12179	205.4
[M]-	455.12289	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.12962

205.6

[M+Na]+

478.11156

215.5

[M-H]-

454.11506

208.3

[M+NH4]+

473.15616

212.0

[M+K]+

494.08550

208.6

[M+H-H2O]+

438.11960

193.1

[M+HCOO]-

500.12054

210.1

[M+CH3COO]-

514.13619

212.9

[M+Na-2H]-

476.09701

203.6

[M]+

455.12179

205.4

[M]-

455.12289

205.4

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

132634-42-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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