CID 84804545

3-(2-bromo-4-cyanophenyl)propanoic acid

Structural Information

Molecular Formula

C₁₀H₈BrNO₂

SMILES

C1=CC(=C(C=C1C#N)Br)CCC(=O)O

InChI

InChI=1S/C10H8BrNO2/c11-9-5-7(6-12)1-2-8(9)3-4-10(13)14/h1-2,5H,3-4H2,(H,13,14)

InChIKey

QCGAUFCUJCRMLB-UHFFFAOYSA-N

Compound name

3-(2-bromo-4-cyanophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
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	144.4
[M+Na]+	275.963068	157.6
[M-H]-	251.966574	148.0
[M+NH4]+	271.007673	162.5
[M+K]+	291.937008	145.7
[M+H-H2O]+	235.971110	137.7
[M+HCOO]-	297.972051	163.2
[M+CH3COO]-	311.987701	200.4
[M+Na-2H]-	273.948516	149.6
[M]+	252.97330142	156.7
[M]-	252.97439858	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe