CID 228438

Ethyl 2-bromo-3,3-dimethylbutanoate

Structural Information

Molecular Formula
C8H15BrO2
SMILES
CCOC(=O)C(C(C)(C)C)Br
InChI
InChI=1S/C8H15BrO2/c1-5-11-7(10)6(9)8(2,3)4/h6H,5H2,1-4H3
InChIKey
HBNCQAOQAWZUPO-UHFFFAOYSA-N
Compound name
ethyl 2-bromo-3,3-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

222.02554 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.032816 144.2
[M+Na]+ 245.014758 154.5
[M-H]- 221.018264 147.4
[M+NH4]+ 240.059363 166.4
[M+K]+ 260.988698 145.4
[M+H-H2O]+ 205.022800 145.2
[M+HCOO]- 267.023741 162.2
[M+CH3COO]- 281.039391 187.2
[M+Na-2H]- 243.000206 149.5
[M]+ 222.02499142 164.7
[M]- 222.02608858 164.7
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