CID 13198656

2-bromo-4-ethoxy-4-oxobutanoic acid

Structural Information

Molecular Formula
C6H9BrO4
SMILES
CCOC(=O)CC(C(=O)O)Br
InChI
InChI=1S/C6H9BrO4/c1-2-11-5(8)3-4(7)6(9)10/h4H,2-3H2,1H3,(H,9,10)
InChIKey
WQXWOKSQXXSFEB-UHFFFAOYSA-N
Compound name
2-bromo-4-ethoxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

89
Patents

223.96841 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.975686 139.2
[M+Na]+ 246.957628 149.0
[M-H]- 222.961134 140.9
[M+NH4]+ 242.002233 160.0
[M+K]+ 262.931568 139.9
[M+H-H2O]+ 206.965670 139.5
[M+HCOO]- 268.966611 157.3
[M+CH3COO]- 282.982261 183.1
[M+Na-2H]- 244.943076 143.1
[M]+ 223.96786142 159.0
[M]- 223.96895858 159.0
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