CID 688342

4-bromobenzaldehyde dimethyl acetal

Structural Information

Molecular Formula

C₉H₁₁BrO₂

SMILES

COC(C1=CC=C(C=C1)Br)OC

InChI

InChI=1S/C9H11BrO2/c1-11-9(12-2)7-3-5-8(10)6-4-7/h3-6,9H,1-2H3

InChIKey

TWFNGPDYMFEHOB-UHFFFAOYSA-N

Compound name

1-bromo-4-(dimethoxymethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 422
Patents: 229.99425 Da
Monoisotopic Mass: 2.2
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]+	231.00153	141.1
[M+Na]+	252.98347	152.2
[M-H]-	228.98697	147.5
[M+NH4]+	248.02807	162.9
[M+K]+	268.95741	142.7
[M+H-H2O]+	212.99151	141.3
[M+HCOO]-	274.99245	162.6
[M+CH3COO]-	289.00810	187.6
[M+Na-2H]-	250.96892	148.3
[M]+	229.99370	162.0
[M]-	229.99480	162.0

Literature stripe

literature stripe

Patent stripe

patents stripe