CID 566001

157371-80-7

Structural Information

Molecular Formula
C8H11BrO3
SMILES
C1C2CC3CC1OC(O2)(O3)CBr
InChI
InChI=1S/C8H11BrO3/c9-4-8-10-5-1-6(11-8)3-7(2-5)12-8/h5-7H,1-4H2
InChIKey
CSXFBEUWUQOEEC-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

233.98917 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.996446 141.0
[M+Na]+ 256.978388 148.0
[M-H]- 232.981894 141.8
[M+NH4]+ 252.022993 165.0
[M+K]+ 272.952328 143.1
[M+H-H2O]+ 216.986430 141.3
[M+HCOO]- 278.987371 146.3
[M+CH3COO]- 293.003021 153.2
[M+Na-2H]- 254.963836 156.5
[M]+ 233.98862142 162.5
[M]- 233.98971858 162.5
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