CID 139595463

Ns00009695

Structural Information

Molecular Formula

C₁₀H₁₂Br₂O₃

SMILES

CC1=CC(=CC(=C1Br)Br)OCC(CO)O

InChI

InChI=1S/C10H12Br2O3/c1-6-2-8(3-9(11)10(6)12)15-5-7(14)4-13/h2-3,7,13-14H,4-5H2,1H3

InChIKey

ISRUSBDRGDZDPR-UHFFFAOYSA-N

Compound name

3-(3,4-dibromo-5-methylphenoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 337.9153 Da
Monoisotopic Mass: 2.3
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]+	338.922576	151.2
[M+Na]+	360.904518	161.0
[M-H]-	336.908024	155.7
[M+NH4]+	355.949123	168.0
[M+K]+	376.878458	145.2
[M+H-H2O]+	320.912560	158.5
[M+HCOO]-	382.913501	164.4
[M+CH3COO]-	396.929151	206.2
[M+Na-2H]-	358.889966	155.3
[M]+	337.91475142	185.6
[M]-	337.91584858	185.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.