CID 520661

4-chlorobenzaldehyde dimethyl acetal

Structural Information

Molecular Formula

C₉H₁₁ClO₂

SMILES

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

InChI

InChI=1S/C9H11ClO2/c1-11-9(12-2)7-3-5-8(10)6-4-7/h3-6,9H,1-2H3

InChIKey

YRNBYTFFWMWTGG-UHFFFAOYSA-N

Compound name

1-chloro-4-(dimethoxymethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 113
Patents: 186.04475 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]+	187.05203	135.4
[M+Na]+	209.03397	144.3
[M-H]-	185.03747	139.3
[M+NH4]+	204.07857	156.3
[M+K]+	225.00791	141.9
[M+H-H2O]+	169.04201	130.8
[M+HCOO]-	231.04295	155.0
[M+CH3COO]-	245.05860	181.2
[M+Na-2H]-	207.01942	141.4
[M]+	186.04420	140.0
[M]-	186.04530	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe