CID 142869

2-bromo-4,5-dimethoxyphenylacetonitrile

Structural Information

Molecular Formula

C₁₀H₁₀BrNO₂

SMILES

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

InChI

InChI=1S/C10H10BrNO2/c1-13-9-5-7(3-4-12)8(11)6-10(9)14-2/h5-6H,3H2,1-2H3

InChIKey

OYPMCZMEPRFUFJ-UHFFFAOYSA-N

Compound name

2-(2-bromo-4,5-dimethoxyphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 254.98949 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]+	255.99677	140.7
[M+Na]+	277.97871	155.1
[M-H]-	253.98221	145.8
[M+NH4]+	273.02331	159.9
[M+K]+	293.95265	144.3
[M+H-H2O]+	237.98675	134.1
[M+HCOO]-	299.98769	161.6
[M+CH3COO]-	314.00334	203.6
[M+Na-2H]-	275.96416	147.2
[M]+	254.98894	156.2
[M]-	254.99004	156.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe