CID 66521400

1353854-95-1

Structural Information

Molecular Formula
C11H13BrO
SMILES
C1CC(COC1)C2=CC(=CC=C2)Br
InChI
InChI=1S/C11H13BrO/c12-11-5-1-3-9(7-11)10-4-2-6-13-8-10/h1,3,5,7,10H,2,4,6,8H2
InChIKey
MSBRJBBFRPFUAY-UHFFFAOYSA-N
Compound name
3-(3-bromophenyl)oxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.01498 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.02226 147.1
[M+Na]+ 263.00420 156.0
[M-H]- 239.00770 156.2
[M+NH4]+ 258.04880 166.8
[M+K]+ 278.97814 146.6
[M+H-H2O]+ 223.01224 147.0
[M+HCOO]- 285.01318 165.2
[M+CH3COO]- 299.02883 161.4
[M+Na-2H]- 260.98965 154.6
[M]+ 240.01443 162.2
[M]- 240.01553 162.2
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.