CID 57842654

Schembl3125416

Structural Information

Molecular Formula

C₁₀H₁₁BrO

SMILES

CC1=CC(=CC(=C1CC=O)C)Br

InChI

InChI=1S/C10H11BrO/c1-7-5-9(11)6-8(2)10(7)3-4-12/h4-6H,3H2,1-2H3

InChIKey

JMCIAIRKDLBTGW-UHFFFAOYSA-N

Compound name

2-(4-bromo-2,6-dimethylphenyl)acetaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 225.99933 Da
Monoisotopic Mass: 2.7
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]+	227.00661	138.7
[M+Na]+	248.98855	151.8
[M-H]-	224.99205	145.7
[M+NH4]+	244.03315	161.3
[M+K]+	264.96249	140.7
[M+H-H2O]+	208.99659	139.4
[M+HCOO]-	270.99753	160.8
[M+CH3COO]-	285.01318	189.1
[M+Na-2H]-	246.97400	145.5
[M]+	225.99878	159.3
[M]-	225.99988	159.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe