CID 968879

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

Structural Information

Molecular Formula
C9H7BrO4
SMILES
C1=CC(=C(C=C1Br)C=O)OCC(=O)O
InChI
InChI=1S/C9H7BrO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-4H,5H2,(H,12,13)
InChIKey
KXRYNWDCFUKVNN-UHFFFAOYSA-N
Compound name
2-(4-bromo-2-formylphenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

61
Patents

257.95276 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.960036 142.9
[M+Na]+ 280.941978 154.6
[M-H]- 256.945484 148.2
[M+NH4]+ 275.986583 162.8
[M+K]+ 296.915918 144.1
[M+H-H2O]+ 240.950020 142.9
[M+HCOO]- 302.950961 163.6
[M+CH3COO]- 316.966611 188.4
[M+Na-2H]- 278.927426 149.1
[M]+ 257.95221142 163.7
[M]- 257.95330858 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