CID 247897

2-(2,4-dibromophenoxy)propanoic acid

Structural Information

Molecular Formula
C9H8Br2O3
SMILES
CC(C(=O)O)OC1=C(C=C(C=C1)Br)Br
InChI
InChI=1S/C9H8Br2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)
InChIKey
BNJNLGGUPKGAHB-UHFFFAOYSA-N
Compound name
2-(2,4-dibromophenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

321.88403 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.89131 145.9
[M+Na]+ 344.87325 155.9
[M-H]- 320.87675 151.5
[M+NH4]+ 339.91785 163.5
[M+K]+ 360.84719 141.0
[M+H-H2O]+ 304.88129 153.5
[M+HCOO]- 366.88223 160.1
[M+CH3COO]- 380.89788 204.9
[M+Na-2H]- 342.85870 150.6
[M]+ 321.88348 180.3
[M]- 321.88458 180.3
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