CID 165643672

3-(2-bromo-6-methoxyphenyl)-3-hydroxypropanenitrile

Structural Information

Molecular Formula

C₁₀H₁₀BrNO₂

SMILES

COC1=C(C(=CC=C1)Br)C(CC#N)O

InChI

InChI=1S/C10H10BrNO2/c1-14-9-4-2-3-7(11)10(9)8(13)5-6-12/h2-4,8,13H,5H2,1H3

InChIKey

LZHOOLASGXPRDT-UHFFFAOYSA-N

Compound name

3-(2-bromo-6-methoxyphenyl)-3-hydroxypropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.98949 Da
Monoisotopic Mass: 1.4
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]+	255.996766	144.7
[M+Na]+	277.978708	157.7
[M-H]-	253.982214	148.3
[M+NH4]+	273.023313	162.9
[M+K]+	293.952648	146.4
[M+H-H2O]+	237.986750	138.0
[M+HCOO]-	299.987691	163.4
[M+CH3COO]-	314.003341	201.1
[M+Na-2H]-	275.964156	150.0
[M]+	254.98894142	157.6
[M]-	254.99003858	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.