CID 54283580

56607-18-2

Structural Information

Molecular Formula

C₁₁H₁₃BrO₂

SMILES

COC(=O)CCC1=CC=C(C=C1)CBr

InChI

InChI=1S/C11H13BrO2/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-5H,6-8H2,1H3

InChIKey

RSNAZWRZAAVNKH-UHFFFAOYSA-N

Compound name

methyl 3-[4-(bromomethyl)phenyl]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 256.0099 Da
Monoisotopic Mass: 2.9
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]+	257.01718	149.0
[M+Na]+	278.99912	159.6
[M-H]-	255.00262	155.1
[M+NH4]+	274.04372	169.8
[M+K]+	294.97306	149.1
[M+H-H2O]+	239.00716	148.8
[M+HCOO]-	301.00810	170.0
[M+CH3COO]-	315.02375	191.7
[M+Na-2H]-	276.98457	155.1
[M]+	256.00935	169.9
[M]-	256.01045	169.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe