CID 22285486

Ethyl 3-bromo-2-oxohexanoate

Structural Information

Molecular Formula
C8H13BrO3
SMILES
CCCC(C(=O)C(=O)OCC)Br
InChI
InChI=1S/C8H13BrO3/c1-3-5-6(9)7(10)8(11)12-4-2/h6H,3-5H2,1-2H3
InChIKey
OVRHKBKPUIMFNZ-UHFFFAOYSA-N
Compound name
ethyl 3-bromo-2-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

236.0048 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.01208 145.1
[M+Na]+ 258.99402 154.9
[M-H]- 234.99752 148.0
[M+NH4]+ 254.03862 166.3
[M+K]+ 274.96796 145.6
[M+H-H2O]+ 219.00206 145.3
[M+HCOO]- 281.00300 164.0
[M+CH3COO]- 295.01865 189.3
[M+Na-2H]- 256.97947 148.6
[M]+ 236.00425 166.2
[M]- 236.00535 166.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe