CID 3043652

Brn 1263729

Structural Information

Molecular Formula
C13H7BrCl2O5
SMILES
C1=CC(=C(C(=C1C(=O)C2=CC=C(O2)Br)Cl)Cl)OCC(=O)O
InChI
InChI=1S/C13H7BrCl2O5/c14-9-4-3-8(21-9)13(19)6-1-2-7(12(16)11(6)15)20-5-10(17)18/h1-4H,5H2,(H,17,18)
InChIKey
MVEHNFVMVBIQGK-UHFFFAOYSA-N
Compound name
2-[4-(5-bromofuran-2-carbonyl)-2,3-dichlorophenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.88538 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.89266 171.9
[M+Na]+ 414.87460 185.7
[M-H]- 390.87810 180.9
[M+NH4]+ 409.91920 188.6
[M+K]+ 430.84854 173.4
[M+H-H2O]+ 374.88264 173.1
[M+HCOO]- 436.88358 182.6
[M+CH3COO]- 450.89923 208.4
[M+Na-2H]- 412.86005 173.6
[M]+ 391.88483 197.3
[M]- 391.88593 197.3
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

No patent data available for this compound.