CID 12610041

75840-13-0

Structural Information

Molecular Formula

C₁₀H₁₁BrO

SMILES

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

InChI

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

InChIKey

RNNKPAIUSINHSQ-UHFFFAOYSA-N

Compound name

2-bromo-1-(2,5-dimethylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 87
Patents: 225.99933 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]+	227.00661	140.1
[M+Na]+	248.98855	152.1
[M-H]-	224.99205	146.8
[M+NH4]+	244.03315	162.4
[M+K]+	264.96249	141.3
[M+H-H2O]+	208.99659	140.6
[M+HCOO]-	270.99753	161.3
[M+CH3COO]-	285.01318	188.8
[M+Na-2H]-	246.97400	146.3
[M]+	225.99878	159.8
[M]-	225.99988	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe