CID 68674864

339185-69-2

Structural Information

Molecular Formula

C₁₃H₁₆BrNO₃

SMILES

CC(C)(C)OC(=O)NCC(=O)C1=CC(=CC=C1)Br

InChI

InChI=1S/C13H16BrNO3/c1-13(2,3)18-12(17)15-8-11(16)9-5-4-6-10(14)7-9/h4-7H,8H2,1-3H3,(H,15,17)

InChIKey

MIDAIEZTKCDPNH-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-(3-bromophenyl)-2-oxoethyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 313.03137 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]+	314.038646	164.1
[M+Na]+	336.020588	173.2
[M-H]-	312.024094	170.0
[M+NH4]+	331.065193	182.1
[M+K]+	351.994528	162.7
[M+H-H2O]+	296.028630	163.1
[M+HCOO]-	358.029571	183.2
[M+CH3COO]-	372.045221	202.9
[M+Na-2H]-	334.006036	168.9
[M]+	313.03082142	184.2
[M]-	313.03191858	184.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe