CID 39616691

17818-09-6

Structural Information

Molecular Formula

C₁₁H₁₄BrNO

SMILES

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

InChI

InChI=1S/C11H14BrNO/c1-8(14)13-11(2,3)9-4-6-10(12)7-5-9/h4-7H,1-3H3,(H,13,14)

InChIKey

LBDKTWCZTVHHFA-UHFFFAOYSA-N

Compound name

N-[2-(4-bromophenyl)propan-2-yl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 255.02588 Da
Monoisotopic Mass: 2.3
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]+	256.033156	150.7
[M+Na]+	278.015098	160.9
[M-H]-	254.018604	156.9
[M+NH4]+	273.059703	171.2
[M+K]+	293.989038	149.8
[M+H-H2O]+	238.023140	150.4
[M+HCOO]-	300.024081	170.8
[M+CH3COO]-	314.039731	194.7
[M+Na-2H]-	276.000546	157.5
[M]+	255.02533142	168.9
[M]-	255.02642858	168.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe