CID 5189823

4-(2-bromopropionyl)phenoxyacetic acid

Structural Information

Molecular Formula
C11H11BrO4
SMILES
CC(C(=O)C1=CC=C(C=C1)OCC(=O)O)Br
InChI
InChI=1S/C11H11BrO4/c1-7(12)11(15)8-2-4-9(5-3-8)16-6-10(13)14/h2-5,7H,6H2,1H3,(H,13,14)
InChIKey
SQLRCYTWVMDUBW-UHFFFAOYSA-N
Compound name
2-[4-(2-bromopropanoyl)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

285.98407 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.99135 150.7
[M+Na]+ 308.97329 152.0
[M+NH4]+ 304.01789 153.5
[M+K]+ 324.94723 154.2
[M-H]- 284.97679 149.1
[M+Na-2H]- 306.95874 152.0
[M]+ 285.98352 148.9
[M]- 285.98462 148.9
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

patents stripe