CID 882739

2-(2-bromo-4-formylphenoxy)acetic acid

Structural Information

Molecular Formula
C9H7BrO4
SMILES
C1=CC(=C(C=C1C=O)Br)OCC(=O)O
InChI
InChI=1S/C9H7BrO4/c10-7-3-6(4-11)1-2-8(7)14-5-9(12)13/h1-4H,5H2,(H,12,13)
InChIKey
PGUJGPKJZJCFJB-UHFFFAOYSA-N
Compound name
2-(2-bromo-4-formylphenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

257.95276 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.96004 142.9
[M+Na]+ 280.94198 154.6
[M-H]- 256.94548 148.2
[M+NH4]+ 275.98658 162.8
[M+K]+ 296.91592 144.1
[M+H-H2O]+ 240.95002 142.9
[M+HCOO]- 302.95096 163.6
[M+CH3COO]- 316.96661 188.4
[M+Na-2H]- 278.92743 149.1
[M]+ 257.95221 163.7
[M]- 257.95331 163.7
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