CID 12933940

Ethyl 3-bromo-4-oxopentanoate

Structural Information

Molecular Formula
C7H11BrO3
SMILES
CCOC(=O)CC(C(=O)C)Br
InChI
InChI=1S/C7H11BrO3/c1-3-11-7(10)4-6(8)5(2)9/h6H,3-4H2,1-2H3
InChIKey
JMBHNRDFFCWPHT-UHFFFAOYSA-N
Compound name
ethyl 3-bromo-4-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

221.98917 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.996446 140.4
[M+Na]+ 244.978388 150.5
[M-H]- 220.981894 143.4
[M+NH4]+ 240.022993 162.1
[M+K]+ 260.952328 141.6
[M+H-H2O]+ 204.986430 140.8
[M+HCOO]- 266.987371 159.6
[M+CH3COO]- 281.003021 186.5
[M+Na-2H]- 242.963836 144.4
[M]+ 221.98862142 161.1
[M]- 221.98971858 161.1
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