CID 2724715

1-bromocarbonyl-1-methylethyl acetate

Structural Information

Molecular Formula
C6H9BrO3
SMILES
CC(=O)OC(C)(C)C(=O)Br
InChI
InChI=1S/C6H9BrO3/c1-4(8)10-6(2,3)5(7)9/h1-3H3
InChIKey
OOKAXSHFTDPZHP-UHFFFAOYSA-N
Compound name
(1-bromo-2-methyl-1-oxopropan-2-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

499
Patents

207.97351 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.980786 135.2
[M+Na]+ 230.962728 146.4
[M-H]- 206.966234 138.7
[M+NH4]+ 226.007333 157.7
[M+K]+ 246.936668 137.6
[M+H-H2O]+ 190.970770 136.4
[M+HCOO]- 252.971711 154.2
[M+CH3COO]- 266.987361 183.1
[M+Na-2H]- 228.948176 141.7
[M]+ 207.97296142 155.8
[M]- 207.97405858 155.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe