CID 5271582

Dihexyl 2-bromo-3-fluoro-butanedioate

Structural Information

Molecular Formula
C16H28BrFO4
SMILES
CCCCCCOC(=O)C(C(C(=O)OCCCCCC)Br)F
InChI
InChI=1S/C16H28BrFO4/c1-3-5-7-9-11-21-15(19)13(17)14(18)16(20)22-12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKey
HXMKOCXMUASSJO-UHFFFAOYSA-N
Compound name
dihexyl 2-bromo-3-fluorobutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.1155 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.12278 188.9
[M+Na]+ 405.10472 195.1
[M-H]- 381.10822 188.8
[M+NH4]+ 400.14932 204.3
[M+K]+ 421.07866 184.4
[M+H-H2O]+ 365.11276 186.4
[M+HCOO]- 427.11370 203.3
[M+CH3COO]- 441.12935 215.9
[M+Na-2H]- 403.09017 186.2
[M]+ 382.11495 212.1
[M]- 382.11605 212.1
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.