CID 67048011

Schembl1478090

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: 13
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]+	257.01718	145.4
[M+Na]+	278.99912	148.6
[M+NH4]+	274.04372	149.9
[M+K]+	294.97306	149.2
[M-H]-	255.00262	145.6
[M+Na-2H]-	276.98457	148.4
[M]+	256.00935	144.7
[M]-	256.01045	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe