CID 170914652

5-(4-bromophenyl)-3-oxabicyclo(3.1.1)heptane-1-carboxylic acid

Structural Information

Molecular Formula
C13H13BrO3
SMILES
C1C2(CC1(COC2)C(=O)O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C13H13BrO3/c14-10-3-1-9(2-4-10)12-5-13(6-12,11(15)16)8-17-7-12/h1-4H,5-8H2,(H,15,16)
InChIKey
MHBFRGUQONQFEF-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.00482 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.01210 159.1
[M+Na]+ 318.99404 167.1
[M-H]- 294.99754 163.3
[M+NH4]+ 314.03864 177.3
[M+K]+ 334.96798 161.3
[M+H-H2O]+ 279.00208 156.1
[M+HCOO]- 341.00302 168.7
[M+CH3COO]- 355.01867 171.0
[M+Na-2H]- 316.97949 171.0
[M]+ 296.00427 187.3
[M]- 296.00537 187.3
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.