CID 46242130

1228765-03-4

Structural Information

Molecular Formula

C₁₀H₁₇BrFNO₂

SMILES

CC(C)(C)OC(=O)N1CCC(C1)(CBr)F

InChI

InChI=1S/C10H17BrFNO2/c1-9(2,3)15-8(14)13-5-4-10(12,6-11)7-13/h4-7H2,1-3H3

InChIKey

OUGGBJCLSCFLRW-UHFFFAOYSA-N

Compound name

tert-butyl 3-(bromomethyl)-3-fluoropyrrolidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 281.04266 Da
Monoisotopic Mass: 2.2
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]+	282.04994	158.1
[M+Na]+	304.03188	168.9
[M-H]-	280.03538	161.8
[M+NH4]+	299.07648	180.5
[M+K]+	320.00582	159.1
[M+H-H2O]+	264.03992	158.6
[M+HCOO]-	326.04086	173.9
[M+CH3COO]-	340.05651	193.3
[M+Na-2H]-	302.01733	162.2
[M]+	281.04211	175.8
[M]-	281.04321	175.8

Literature stripe

literature stripe

Patent stripe

patents stripe