CID 4625673

Methyl 2-bromo-2-(4-cyanophenyl)acetate

Structural Information

Molecular Formula

C₁₀H₈BrNO₂

SMILES

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

InChI

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

InChIKey

NILGZRRSMPASHK-UHFFFAOYSA-N

Compound name

methyl 2-bromo-2-(4-cyanophenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 252.97385 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]+	253.981126	145.0
[M+Na]+	275.963068	157.8
[M-H]-	251.966574	149.6
[M+NH4]+	271.007673	163.5
[M+K]+	291.937008	146.9
[M+H-H2O]+	235.971110	138.1
[M+HCOO]-	297.972051	164.3
[M+CH3COO]-	311.987701	201.8
[M+Na-2H]-	273.948516	150.2
[M]+	252.97330142	158.0
[M]-	252.97439858	158.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe