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 153.8
[M+Na]+ 308.97329 163.2
[M-H]- 284.97679 158.4
[M+NH4]+ 304.01789 172.0
[M+K]+ 324.94723 153.1
[M+H-H2O]+ 268.98133 153.3
[M+HCOO]- 330.98227 171.9
[M+CH3COO]- 344.99792 194.6
[M+Na-2H]- 306.95874 157.0
[M]+ 285.98352 173.6
[M]- 285.98462 173.6
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