CID 3559735

883801-90-9

Structural Information

Molecular Formula

C₁₂H₁₆BrNO

SMILES

CC(C)(C)NC(=O)CC1=CC(=CC=C1)Br

InChI

InChI=1S/C12H16BrNO/c1-12(2,3)14-11(15)8-9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3,(H,14,15)

InChIKey

SAYMAMMCRGZMPA-UHFFFAOYSA-N

Compound name

2-(3-bromophenyl)-N-tert-butylacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 269.04153 Da
Monoisotopic Mass: 3.1
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]+	270.048806	155.6
[M+Na]+	292.030748	165.4
[M-H]-	268.034254	161.6
[M+NH4]+	287.075353	175.6
[M+K]+	308.004688	154.1
[M+H-H2O]+	252.038790	155.1
[M+HCOO]-	314.039731	175.4
[M+CH3COO]-	328.055381	196.9
[M+Na-2H]-	290.016196	161.9
[M]+	269.04098142	174.0
[M]-	269.04207858	174.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe