CID 50998234

1,3-dibromo-5-isopropoxybenzene

Structural Information

Molecular Formula

C₉H₁₀Br₂O

SMILES

CC(C)OC1=CC(=CC(=C1)Br)Br

InChI

InChI=1S/C9H10Br2O/c1-6(2)12-9-4-7(10)3-8(11)5-9/h3-6H,1-2H3

InChIKey

YEANGEKXRPNJTL-UHFFFAOYSA-N

Compound name

1,3-dibromo-5-propan-2-yloxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 291.90985 Da
Monoisotopic Mass: 4.1
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]+	292.91713	141.2
[M+Na]+	314.89907	152.1
[M-H]-	290.90257	148.1
[M+NH4]+	309.94367	160.8
[M+K]+	330.87301	137.3
[M+H-H2O]+	274.90711	149.4
[M+HCOO]-	336.90805	157.1
[M+CH3COO]-	350.92370	203.8
[M+Na-2H]-	312.88452	147.5
[M]+	291.90930	176.1
[M]-	291.91040	176.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe