CID 165703394

Rac-({[(1r,2r)-2-bromocyclohexyl]oxy}methyl)benzene

Structural Information

Molecular Formula
C13H17BrO
SMILES
C1CC[C@H]([C@@H](C1)OCC2=CC=CC=C2)Br
InChI
InChI=1S/C13H17BrO/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2/t12-,13-/m1/s1
InChIKey
HGWWPANMVXTYDA-CHWSQXEVSA-N
Compound name
[(1R,2R)-2-bromocyclohexyl]oxymethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0463 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05358 155.8
[M+Na]+ 291.03552 163.7
[M-H]- 267.03902 163.8
[M+NH4]+ 286.08012 175.5
[M+K]+ 307.00946 152.9
[M+H-H2O]+ 251.04356 155.2
[M+HCOO]- 313.04450 174.0
[M+CH3COO]- 327.06015 193.0
[M+Na-2H]- 289.02097 161.3
[M]+ 268.04575 170.8
[M]- 268.04685 170.8
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.