CID 87799807

Tert-butyl n-(3-bromobutyl)carbamate

Structural Information

Molecular Formula

C₉H₁₈BrNO₂

SMILES

CC(CCNC(=O)OC(C)(C)C)Br

InChI

InChI=1S/C9H18BrNO2/c1-7(10)5-6-11-8(12)13-9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12)

InChIKey

SHXAOLXCZAHVAU-UHFFFAOYSA-N

Compound name

tert-butyl N-(3-bromobutyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 251.0521 Da
Monoisotopic Mass: 2.5
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]+	252.05938	153.3
[M+Na]+	274.04132	162.2
[M-H]-	250.04482	156.1
[M+NH4]+	269.08592	174.0
[M+K]+	290.01526	152.5
[M+H-H2O]+	234.04936	153.1
[M+HCOO]-	296.05030	171.8
[M+CH3COO]-	310.06595	193.8
[M+Na-2H]-	272.02677	158.0
[M]+	251.05155	173.1
[M]-	251.05265	173.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe