CID 12822309

Ethyl 4-bromo-2,2-dimethyl-3-oxobutanoate

Structural Information

Molecular Formula
C8H13BrO3
SMILES
CCOC(=O)C(C)(C)C(=O)CBr
InChI
InChI=1S/C8H13BrO3/c1-4-12-7(11)8(2,3)6(10)5-9/h4-5H2,1-3H3
InChIKey
XHIXCENTXGJBFA-UHFFFAOYSA-N
Compound name
ethyl 4-bromo-2,2-dimethyl-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

236.0048 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.01208 144.7
[M+Na]+ 258.99402 155.1
[M-H]- 234.99752 147.8
[M+NH4]+ 254.03862 166.1
[M+K]+ 274.96796 145.8
[M+H-H2O]+ 219.00206 145.5
[M+HCOO]- 281.00300 163.0
[M+CH3COO]- 295.01865 188.7
[M+Na-2H]- 256.97947 150.1
[M]+ 236.00425 165.9
[M]- 236.00535 165.9
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