CID 67048011

Refchem:813471

Structural Information

Molecular Formula

C₁₁H₁₃BrO₂

SMILES

CC1=C(C=CC(=C1)Br)C(C)C(=O)OC

InChI

InChI=1S/C11H13BrO2/c1-7-6-9(12)4-5-10(7)8(2)11(13)14-3/h4-6,8H,1-3H3

InChIKey

GNXGXRNHMATUCK-UHFFFAOYSA-N

Compound name

methyl 2-(4-bromo-2-methylphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 256.0099 Da
Monoisotopic Mass: 3.3
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]+	257.017176	148.2
[M+Na]+	278.999118	159.4
[M-H]-	255.002624	154.7
[M+NH4]+	274.043723	169.2
[M+K]+	294.973058	149.3
[M+H-H2O]+	239.007160	148.3
[M+HCOO]-	301.008101	168.2
[M+CH3COO]-	315.023751	193.6
[M+Na-2H]-	276.984566	152.6
[M]+	256.00935142	168.8
[M]-	256.01044858	168.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe