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

498
Patents

207.97351 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.98079 135.2
[M+Na]+ 230.96273 146.4
[M-H]- 206.96623 138.7
[M+NH4]+ 226.00733 157.7
[M+K]+ 246.93667 137.6
[M+H-H2O]+ 190.97077 136.4
[M+HCOO]- 252.97171 154.2
[M+CH3COO]- 266.98736 183.1
[M+Na-2H]- 228.94818 141.7
[M]+ 207.97296 155.8
[M]- 207.97406 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