CID 175763

1-(1-bromoethyl)-4-isopropylbicycloorthocarboxylate

Structural Information

Molecular Formula
C10H17BrO3
SMILES
CC(C)C12COC(OC1)(OC2)C(C)Br
InChI
InChI=1S/C10H17BrO3/c1-7(2)9-4-12-10(8(3)11,13-5-9)14-6-9/h7-8H,4-6H2,1-3H3
InChIKey
GNGFPPIHDLUPFI-UHFFFAOYSA-N
Compound name
1-(1-bromoethyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.0361 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.04338 154.0
[M+Na]+ 287.02532 161.2
[M-H]- 263.02882 155.3
[M+NH4]+ 282.06992 177.8
[M+K]+ 302.99926 156.5
[M+H-H2O]+ 247.03336 155.4
[M+HCOO]- 309.03430 159.7
[M+CH3COO]- 323.04995 166.0
[M+Na-2H]- 285.01077 167.0
[M]+ 264.03555 176.3
[M]- 264.03665 176.3
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

No patent data available for this compound.