CID 138040288

2139224-57-8

Structural Information

Molecular Formula

C₁₂H₁₈F₃NO₃

SMILES

CC(=O)[C@@H]1CN(C[C@H]1C(F)(F)F)C(=O)OC(C)(C)C

InChI

InChI=1S/C12H18F3NO3/c1-7(17)8-5-16(6-9(8)12(13,14)15)10(18)19-11(2,3)4/h8-9H,5-6H2,1-4H3/t8-,9+/m0/s1

InChIKey

QQDCGEIVGQWMKY-DTWKUNHWSA-N

Compound name

tert-butyl (3S,4S)-3-acetyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.12387 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

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]+	282.131146	160.2
[M+Na]+	304.113088	167.3
[M-H]-	280.116594	158.6
[M+NH4]+	299.157693	177.0
[M+K]+	320.087028	166.3
[M+H-H2O]+	264.121130	152.9
[M+HCOO]-	326.122071	173.2
[M+CH3COO]-	340.137721	198.4
[M+Na-2H]-	302.098536	159.5
[M]+	281.12332142	157.1
[M]-	281.12441858	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.