CID 74657

P-bromophenoxyacetic acid

Structural Information

Molecular Formula
C8H7BrO3
SMILES
C1=CC(=CC=C1OCC(=O)O)Br
InChI
InChI=1S/C8H7BrO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
SZEBGAQWWSUOHT-UHFFFAOYSA-N
Compound name
2-(4-bromophenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

640
Patents

229.95786 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.965136 138.4
[M+Na]+ 252.947078 149.5
[M-H]- 228.950584 143.6
[M+NH4]+ 247.991683 159.2
[M+K]+ 268.921018 139.3
[M+H-H2O]+ 212.955120 138.6
[M+HCOO]- 274.956061 159.1
[M+CH3COO]- 288.971711 183.3
[M+Na-2H]- 250.932526 145.6
[M]+ 229.95731142 157.8
[M]- 229.95840858 157.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe