CID 735527

3-bromo-4-ethoxy-5-methoxybenzonitrile

Structural Information

Molecular Formula

C₁₀H₁₀BrNO₂

SMILES

CCOC1=C(C=C(C=C1Br)C#N)OC

InChI

InChI=1S/C10H10BrNO2/c1-3-14-10-8(11)4-7(6-12)5-9(10)13-2/h4-5H,3H2,1-2H3

InChIKey

AMMHOLOYPXBDNB-UHFFFAOYSA-N

Compound name

3-bromo-4-ethoxy-5-methoxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.98949 Da
Monoisotopic Mass: 2.6
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	140.7
[M+Na]+	277.978708	155.1
[M-H]-	253.982214	145.8
[M+NH4]+	273.023313	159.9
[M+K]+	293.952648	144.3
[M+H-H2O]+	237.986750	134.1
[M+HCOO]-	299.987691	161.6
[M+CH3COO]-	314.003341	203.6
[M+Na-2H]-	275.964156	147.2
[M]+	254.98894142	156.2
[M]-	254.99003858	156.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.