CID 11010401

1-(3-bromopropyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane

Structural Information

Molecular Formula
C9H15BrO3
SMILES
CC12COC(OC1)(OC2)CCCBr
InChI
InChI=1S/C9H15BrO3/c1-8-5-11-9(12-6-8,13-7-8)3-2-4-10/h2-7H2,1H3
InChIKey
DFJXYKOFAJADLL-UHFFFAOYSA-N
Compound name
1-(3-bromopropyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

172
Patents

250.02046 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.02774 146.3
[M+Na]+ 273.00968 154.7
[M-H]- 249.01318 148.0
[M+NH4]+ 268.05428 170.9
[M+K]+ 288.98362 149.4
[M+H-H2O]+ 233.01772 147.6
[M+HCOO]- 295.01866 154.5
[M+CH3COO]- 309.03431 159.3
[M+Na-2H]- 270.99513 162.4
[M]+ 250.01991 169.7
[M]- 250.02101 169.7
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