CID 68955467

Methyl 3-bromo-5-(cyanomethyl)benzoate

Structural Information

Molecular Formula

C₁₀H₈BrNO₂

SMILES

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

InChI

InChI=1S/C10H8BrNO2/c1-14-10(13)8-4-7(2-3-12)5-9(11)6-8/h4-6H,2H2,1H3

InChIKey

HHMMDHGCCRYVID-UHFFFAOYSA-N

Compound name

methyl 3-bromo-5-(cyanomethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 87
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]+	253.981126	142.8
[M+Na]+	275.963068	156.6
[M-H]-	251.966574	147.7
[M+NH4]+	271.007673	161.7
[M+K]+	291.937008	145.5
[M+H-H2O]+	235.971110	136.1
[M+HCOO]-	297.972051	163.0
[M+CH3COO]-	311.987701	202.0
[M+Na-2H]-	273.948516	148.6
[M]+	252.97330142	156.7
[M]-	252.97439858	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe