PubChemLite - Abx-1431 (C20H22F9N3O2)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C2=C(C=CC(=C2)C(F)(F)F)CN3CCN(CC3)C(=O)OC(C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2

InChIKey

SQZJGTOZFRNWCX-UHFFFAOYSA-N

Compound name

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

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]+	508.16411	197.1
[M+Na]+	530.14605	197.1
[M+NH4]+	525.19065	195.7
[M+K]+	546.11999	195.8
[M-H]-	506.14955	190.1
[M+Na-2H]-	528.13150	194.7
[M]+	507.15628	194.5
[M]-	507.15738	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.16411

197.1

[M+Na]+

530.14605

197.1

[M+NH4]+

525.19065

195.7

[M+K]+

546.11999

195.8

[M-H]-

506.14955

190.1

[M+Na-2H]-

528.13150

194.7

[M]+

507.15628

194.5

[M]-

507.15738

194.5

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

Abx-1431

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe