CID 45082563

126111-14-6

Structural Information

Molecular Formula

C₆H₉F₂NO₂

SMILES

COC(=O)[C@@H]1CC(CN1)(F)F

InChI

InChI=1S/C6H9F2NO2/c1-11-5(10)4-2-6(7,8)3-9-4/h4,9H,2-3H2,1H3/t4-/m0/s1

InChIKey

RPYSGPRTWAWWKK-BYPYZUCNSA-N

Compound name

methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 336
Patents: 165.06013 Da
Monoisotopic Mass: 0.6
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]+	166.06741	130.1
[M+Na]+	188.04935	138.1
[M-H]-	164.05285	128.5
[M+NH4]+	183.09395	152.4
[M+K]+	204.02329	136.9
[M+H-H2O]+	148.05739	123.8
[M+HCOO]-	210.05833	148.2
[M+CH3COO]-	224.07398	172.5
[M+Na-2H]-	186.03480	133.3
[M]+	165.05958	125.2
[M]-	165.06068	125.2

Literature stripe

literature stripe

Patent stripe

patents stripe