CID 545437

N-boc-2-bromopyrrole

Structural Information

Molecular Formula

C₉H₁₂BrNO₂

SMILES

CC(C)(C)OC(=O)N1C=CC=C1Br

InChI

InChI=1S/C9H12BrNO2/c1-9(2,3)13-8(12)11-6-4-5-7(11)10/h4-6H,1-3H3

InChIKey

HMQSOVFFDHSOMX-UHFFFAOYSA-N

Compound name

tert-butyl 2-bromopyrrole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 245.00514 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]+	246.01242	149.8
[M+Na]+	267.99436	151.0
[M+NH4]+	263.03896	153.4
[M+K]+	283.96830	153.9
[M-H]-	243.99786	148.0
[M+Na-2H]-	265.97981	151.0
[M]+	245.00459	148.1
[M]-	245.00569	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe