CID 5271581

Dipentyl 2-bromo-3-fluoro-butanedioate

Structural Information

Molecular Formula
C14H24BrFO4
SMILES
CCCCCOC(=O)C(C(C(=O)OCCCCC)Br)F
InChI
InChI=1S/C14H24BrFO4/c1-3-5-7-9-19-13(17)11(15)12(16)14(18)20-10-8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKey
VIYLRJBDJNXGJD-UHFFFAOYSA-N
Compound name
dipentyl 2-bromo-3-fluorobutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.0842 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.09148 179.7
[M+Na]+ 377.07342 186.6
[M-H]- 353.07692 180.0
[M+NH4]+ 372.11802 196.1
[M+K]+ 393.04736 176.4
[M+H-H2O]+ 337.08146 177.5
[M+HCOO]- 399.08240 194.7
[M+CH3COO]- 413.09805 210.4
[M+Na-2H]- 375.05887 178.0
[M]+ 354.08365 202.2
[M]- 354.08475 202.2
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.