CID 5185820

6831-57-8

Structural Information

Molecular Formula

C₁₀H₁₀BrClO₃

SMILES

COC1=C(C=C(C(=C1)CC(=O)Cl)Br)OC

InChI

InChI=1S/C10H10BrClO3/c1-14-8-3-6(4-10(12)13)7(11)5-9(8)15-2/h3,5H,4H2,1-2H3

InChIKey

VAFRAGGSHGIDGS-UHFFFAOYSA-N

Compound name

2-(2-bromo-4,5-dimethoxyphenyl)acetyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 291.95016 Da
Monoisotopic Mass: 3.0
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]+	292.95744	149.3
[M+Na]+	314.93938	162.8
[M-H]-	290.94288	156.1
[M+NH4]+	309.98398	170.0
[M+K]+	330.91332	151.0
[M+H-H2O]+	274.94742	150.2
[M+HCOO]-	336.94836	166.5
[M+CH3COO]-	350.96401	197.1
[M+Na-2H]-	312.92483	154.6
[M]+	291.94961	173.8
[M]-	291.95071	173.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe