PubChemLite - 1-pyrrolidinepropanol, alpha,alpha-bis(3,5-bis(trifluoromethyl)phenyl)-beta-methyl-, hydrochloride (C24H21F12NO)

Structural Information

Molecular Formula

SMILES

CC(CN1CCCC1)C(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)(C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)O

InChI

InChI=1S/C24H21F12NO/c1-13(12-37-4-2-3-5-37)20(38,14-6-16(21(25,26)27)10-17(7-14)22(28,29)30)15-8-18(23(31,32)33)11-19(9-15)24(34,35)36/h6-11,13,38H,2-5,12H2,1H3

InChIKey

OKKKBIWJHJWCJH-UHFFFAOYSA-N

Compound name

1,1-bis[3,5-bis(trifluoromethyl)phenyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-ol

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]+	568.15038	224.5
[M+Na]+	590.13232	231.7
[M-H]-	566.13582	217.3
[M+NH4]+	585.17692	228.3
[M+K]+	606.10626	224.0
[M+H-H2O]+	550.14036	207.9
[M+HCOO]-	612.14130	220.6
[M+CH3COO]-	626.15695	247.2
[M+Na-2H]-	588.11777	219.8
[M]+	567.14255	205.9
[M]-	567.14365	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.15038

224.5

[M+Na]+

590.13232

231.7

[M-H]-

566.13582

217.3

[M+NH4]+

585.17692

228.3

[M+K]+

606.10626

224.0

[M+H-H2O]+

550.14036

207.9

[M+HCOO]-

612.14130

220.6

[M+CH3COO]-

626.15695

247.2

[M+Na-2H]-

588.11777

219.8

[M]+

567.14255

205.9

[M]-

567.14365

205.9

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

1-pyrrolidinepropanol, alpha,alpha-bis(3,5-bis(trifluoromethyl)phenyl)-beta-methyl-, hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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