CID 20077089

Tert-butyl 2-(3-bromo-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₇BrN₂O₃

SMILES

CC(C)(C)OC(=O)N1CCCC1C2=CC(=NO2)Br

InChI

InChI=1S/C12H17BrN2O3/c1-12(2,3)17-11(16)15-6-4-5-8(15)9-7-10(13)14-18-9/h7-8H,4-6H2,1-3H3

InChIKey

XJIPIQGQVBYMHD-UHFFFAOYSA-N

Compound name

tert-butyl 2-(3-bromo-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 316.04224 Da
Monoisotopic Mass: 2.6
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]+	317.049516	168.2
[M+Na]+	339.031458	178.9
[M-H]-	315.034964	175.9
[M+NH4]+	334.076063	186.4
[M+K]+	355.005398	170.7
[M+H-H2O]+	299.039500	168.0
[M+HCOO]-	361.040441	184.6
[M+CH3COO]-	375.056091	198.5
[M+Na-2H]-	337.016906	170.5
[M]+	316.04169142	188.4
[M]-	316.04278858	188.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe