CID 75481171

4-bromooxane-4-carboxylic acid

Structural Information

Molecular Formula
C6H9BrO3
SMILES
C1COCCC1(C(=O)O)Br
InChI
InChI=1S/C6H9BrO3/c7-6(5(8)9)1-3-10-4-2-6/h1-4H2,(H,8,9)
InChIKey
QEOPAXDMQKLKCF-UHFFFAOYSA-N
Compound name
4-bromooxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

207.97351 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.980786 135.4
[M+Na]+ 230.962728 144.5
[M-H]- 206.966234 140.5
[M+NH4]+ 226.007333 157.3
[M+K]+ 246.936668 136.4
[M+H-H2O]+ 190.970770 137.0
[M+HCOO]- 252.971711 151.8
[M+CH3COO]- 266.987361 177.3
[M+Na-2H]- 228.948176 143.5
[M]+ 207.97296142 150.9
[M]- 207.97405858 150.9
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