CID 22681041

2-(2-bromophenoxy)-3-methylbutanoic acid

Structural Information

Molecular Formula
C11H13BrO3
SMILES
CC(C)C(C(=O)O)OC1=CC=CC=C1Br
InChI
InChI=1S/C11H13BrO3/c1-7(2)10(11(13)14)15-9-6-4-3-5-8(9)12/h3-7,10H,1-2H3,(H,13,14)
InChIKey
DDJXREVQQNJVGW-UHFFFAOYSA-N
Compound name
2-(2-bromophenoxy)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.00482 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.01210 153.1
[M+Na]+ 294.99404 162.4
[M-H]- 270.99754 157.8
[M+NH4]+ 290.03864 172.1
[M+K]+ 310.96798 152.3
[M+H-H2O]+ 255.00208 152.8
[M+HCOO]- 317.00302 170.8
[M+CH3COO]- 331.01867 193.5
[M+Na-2H]- 292.97949 156.2
[M]+ 272.00427 172.2
[M]- 272.00537 172.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.