CID 118174457

4-(2-bromoacetyl)-2-methoxybenzonitrile

Structural Information

Molecular Formula

C₁₀H₈BrNO₂

SMILES

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

InChI

InChI=1S/C10H8BrNO2/c1-14-10-4-7(9(13)5-11)2-3-8(10)6-12/h2-4H,5H2,1H3

InChIKey

NPPNFIZNLRKAEO-UHFFFAOYSA-N

Compound name

4-(2-bromoacetyl)-2-methoxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 252.97385 Da
Monoisotopic Mass: 2.1
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]+	253.98113	142.6
[M+Na]+	275.96307	156.2
[M-H]-	251.96657	147.4
[M+NH4]+	271.00767	161.3
[M+K]+	291.93701	145.1
[M+H-H2O]+	235.97111	135.7
[M+HCOO]-	297.97205	162.7
[M+CH3COO]-	311.98770	202.6
[M+Na-2H]-	273.94852	148.3
[M]+	252.97330	156.5
[M]-	252.97440	156.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe