CID 4084274

3-bromo-n,n,4-trimethylbenzamide

Structural Information

Molecular Formula

C₁₀H₁₂BrNO

SMILES

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

InChI

InChI=1S/C10H12BrNO/c1-7-4-5-8(6-9(7)11)10(13)12(2)3/h4-6H,1-3H3

InChIKey

ZJTGELVJIBIXDZ-UHFFFAOYSA-N

Compound name

3-bromo-N,N,4-trimethylbenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 241.01022 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]+	242.01750	144.3
[M+Na]+	263.99944	155.5
[M-H]-	240.00294	152.2
[M+NH4]+	259.04404	166.1
[M+K]+	279.97338	145.7
[M+H-H2O]+	224.00748	143.7
[M+HCOO]-	286.00842	166.7
[M+CH3COO]-	300.02407	195.9
[M+Na-2H]-	261.98489	149.8
[M]+	241.00967	164.2
[M]-	241.01077	164.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe