CID 3703113

2-bromo-1-(3,4-dimethylphenyl)ethan-1-one

Structural Information

Molecular Formula

C₁₀H₁₁BrO

SMILES

CC1=C(C=C(C=C1)C(=O)CBr)C

InChI

InChI=1S/C10H11BrO/c1-7-3-4-9(5-8(7)2)10(12)6-11/h3-5H,6H2,1-2H3

InChIKey

LTCYMNSEASALNB-UHFFFAOYSA-N

Compound name

2-bromo-1-(3,4-dimethylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 179
Patents: 225.99933 Da
Monoisotopic Mass: 3.7
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]+	227.006606	140.1
[M+Na]+	248.988548	152.1
[M-H]-	224.992054	146.8
[M+NH4]+	244.033153	162.4
[M+K]+	264.962488	141.3
[M+H-H2O]+	208.996590	140.6
[M+HCOO]-	270.997531	161.3
[M+CH3COO]-	285.013181	188.8
[M+Na-2H]-	246.973996	146.3
[M]+	225.99878142	159.8
[M]-	225.99987858	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe