CID 1576018

4-(2-bromo-4-chlorophenoxy)butanoic acid

Structural Information

Molecular Formula
C10H10BrClO3
SMILES
C1=CC(=C(C=C1Cl)Br)OCCCC(=O)O
InChI
InChI=1S/C10H10BrClO3/c11-8-6-7(12)3-4-9(8)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)
InChIKey
DIBVIPFPQBZOLK-UHFFFAOYSA-N
Compound name
4-(2-bromo-4-chlorophenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.95016 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.95744 151.1
[M+Na]+ 314.93938 163.3
[M-H]- 290.94288 156.2
[M+NH4]+ 309.98398 170.8
[M+K]+ 330.91332 150.5
[M+H-H2O]+ 274.94742 152.0
[M+HCOO]- 336.94836 166.8
[M+CH3COO]- 350.96401 193.6
[M+Na-2H]- 312.92483 156.4
[M]+ 291.94961 173.4
[M]- 291.95071 173.4
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.