CID 68185503

Tert-butyl 3-(3-bromopropyl)pyrrolidine-1-carboxylate

Structural Information

Molecular Formula

C₁₂H₂₂BrNO₂

SMILES

CC(C)(C)OC(=O)N1CCC(C1)CCCBr

InChI

InChI=1S/C12H22BrNO2/c1-12(2,3)16-11(15)14-8-6-10(9-14)5-4-7-13/h10H,4-9H2,1-3H3

InChIKey

OAIBJQAOEVNQSD-UHFFFAOYSA-N

Compound name

tert-butyl 3-(3-bromopropyl)pyrrolidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 291.0834 Da
Monoisotopic Mass: 3.0
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]+	292.090676	166.8
[M+Na]+	314.072618	175.9
[M-H]-	290.076124	171.1
[M+NH4]+	309.117223	186.9
[M+K]+	330.046558	165.8
[M+H-H2O]+	274.080660	166.6
[M+HCOO]-	336.081601	182.8
[M+CH3COO]-	350.097251	196.8
[M+Na-2H]-	312.058066	169.0
[M]+	291.08285142	185.8
[M]-	291.08394858	185.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe