CID 59166082

260809-26-5

Structural Information

Molecular Formula

C₁₃H₁₈BrNO₂

SMILES

CC(C)(C)OC(=O)N(C)CC1=CC=C(C=C1)Br

InChI

InChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15(4)9-10-5-7-11(14)8-6-10/h5-8H,9H2,1-4H3

InChIKey

IIUCSVYIICFIGA-UHFFFAOYSA-N

Compound name

tert-butyl N-[(4-bromophenyl)methyl]-N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 129
Patents: 299.0521 Da
Monoisotopic Mass: 3.3
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]+	300.05938	162.3
[M+Na]+	322.04132	171.9
[M-H]-	298.04482	169.7
[M+NH4]+	317.08592	181.9
[M+K]+	338.01526	162.3
[M+H-H2O]+	282.04936	161.4
[M+HCOO]-	344.05030	182.6
[M+CH3COO]-	358.06595	204.2
[M+Na-2H]-	320.02677	167.5
[M]+	299.05155	183.6
[M]-	299.05265	183.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe