CID 117458921

1260760-96-0

Structural Information

Molecular Formula

C₁₂H₁₃BrO₃

SMILES

COC1=C(C=C(C=C1)Br)C2(CCC2)C(=O)O

InChI

InChI=1S/C12H13BrO3/c1-16-10-4-3-8(13)7-9(10)12(11(14)15)5-2-6-12/h3-4,7H,2,5-6H2,1H3,(H,14,15)

InChIKey

FNGBOKXGWXRHKB-UHFFFAOYSA-N

Compound name

1-(5-bromo-2-methoxyphenyl)cyclobutane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 284.00482 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]+	285.012096	146.9
[M+Na]+	306.994038	156.2
[M-H]-	282.997544	154.8
[M+NH4]+	302.038643	161.5
[M+K]+	322.967978	148.9
[M+H-H2O]+	267.002080	143.0
[M+HCOO]-	329.003021	164.9
[M+CH3COO]-	343.018671	196.5
[M+Na-2H]-	304.979486	152.7
[M]+	284.00427142	173.4
[M]-	284.00536858	173.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe