CID 23661681

Chembl229068

Structural Information

Molecular Formula

C₁₁H₁₂BrNO

SMILES

CC(=O)N(C)/C=C/C1=CC(=CC=C1)Br

InChI

InChI=1S/C11H12BrNO/c1-9(14)13(2)7-6-10-4-3-5-11(12)8-10/h3-8H,1-2H3/b7-6+

InChIKey

OFZNRBLTUUPATB-VOTSOKGWSA-N

Compound name

N-[(E)-2-(3-bromophenyl)ethenyl]-N-methylacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 253.01022 Da
Monoisotopic Mass: 2.4
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]+	254.01750	148.4
[M+Na]+	275.99944	158.7
[M-H]-	252.00294	155.8
[M+NH4]+	271.04404	169.5
[M+K]+	291.97338	148.1
[M+H-H2O]+	236.00748	147.6
[M+HCOO]-	298.00842	170.7
[M+CH3COO]-	312.02407	196.2
[M+Na-2H]-	273.98489	154.1
[M]+	253.00967	167.5
[M]-	253.01077	167.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.