CID 1576014

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

Structural Information

Molecular Formula
C12H15BrO3
SMILES
CCC1=CC(=C(C=C1)OCCCC(=O)O)Br
InChI
InChI=1S/C12H15BrO3/c1-2-9-5-6-11(10(13)8-9)16-7-3-4-12(14)15/h5-6,8H,2-4,7H2,1H3,(H,14,15)
InChIKey
WWCCSGLMIKBGCD-UHFFFAOYSA-N
Compound name
4-(2-bromo-4-ethylphenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

286.02045 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.02773 156.2
[M+Na]+ 309.00967 166.5
[M-H]- 285.01317 161.0
[M+NH4]+ 304.05427 175.2
[M+K]+ 324.98361 155.3
[M+H-H2O]+ 269.01771 155.8
[M+HCOO]- 331.01865 175.5
[M+CH3COO]- 345.03430 195.7
[M+Na-2H]- 306.99512 160.6
[M]+ 286.01990 177.3
[M]- 286.02100 177.3
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

No patent data available for this compound.