CID 66705619

Methyl 3-(4-bromophenyl)butanoate

Structural Information

Molecular Formula

C₁₁H₁₃BrO₂

SMILES

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

InChI

InChI=1S/C11H13BrO2/c1-8(7-11(13)14-2)9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3

InChIKey

PUJGRHDQMSUGGT-UHFFFAOYSA-N

Compound name

methyl 3-(4-bromophenyl)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 256.0099 Da
Monoisotopic Mass: 3.0
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	149.4
[M+Na]+	278.99912	159.7
[M-H]-	255.00262	155.6
[M+NH4]+	274.04372	170.0
[M+K]+	294.97306	149.6
[M+H-H2O]+	239.00716	149.3
[M+HCOO]-	301.00810	169.4
[M+CH3COO]-	315.02375	192.5
[M+Na-2H]-	276.98457	154.3
[M]+	256.00935	169.6
[M]-	256.01045	169.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe