CID 91655908

1443334-23-3

Structural Information

Molecular Formula

C₁₂H₁₃BrF₂O₃

SMILES

CCOC(=O)CCCOC1=CC(=C(C=C1F)Br)F

InChI

InChI=1S/C12H13BrF2O3/c1-2-17-12(16)4-3-5-18-11-7-9(14)8(13)6-10(11)15/h6-7H,2-5H2,1H3

InChIKey

MTRYNNKQVLMHCO-UHFFFAOYSA-N

Compound name

ethyl 4-(4-bromo-2,5-difluorophenoxy)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 322.00162 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	323.00890	162.7
[M+Na]+	344.99084	174.4
[M-H]-	320.99434	166.5
[M+NH4]+	340.03544	181.1
[M+K]+	360.96478	163.2
[M+H-H2O]+	304.99888	160.3
[M+HCOO]-	366.99982	181.4
[M+CH3COO]-	381.01547	203.6
[M+Na-2H]-	342.97629	165.6
[M]+	322.00107	183.6
[M]-	322.00217	183.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe