CID 5271580

Dibutyl 2-bromo-3-fluoro-butanedioate

Structural Information

Molecular Formula
C12H20BrFO4
SMILES
CCCCOC(=O)C(C(C(=O)OCCCC)Br)F
InChI
InChI=1S/C12H20BrFO4/c1-3-5-7-17-11(15)9(13)10(14)12(16)18-8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKey
IZSTVBJXFOHARS-UHFFFAOYSA-N
Compound name
dibutyl 2-bromo-3-fluorobutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.0529 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.06018 170.3
[M+Na]+ 349.04212 178.1
[M-H]- 325.04562 171.0
[M+NH4]+ 344.08672 187.8
[M+K]+ 365.01606 168.4
[M+H-H2O]+ 309.05016 168.6
[M+HCOO]- 371.05110 186.1
[M+CH3COO]- 385.06675 204.9
[M+Na-2H]- 347.02757 169.8
[M]+ 326.05235 192.2
[M]- 326.05345 192.2
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.