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]+ 269.053576 155.8
[M+Na]+ 291.035518 163.7
[M-H]- 267.039024 163.8
[M+NH4]+ 286.080123 175.5
[M+K]+ 307.009458 152.9
[M+H-H2O]+ 251.043560 155.2
[M+HCOO]- 313.044501 174.0
[M+CH3COO]- 327.060151 193.0
[M+Na-2H]- 289.020966 161.3
[M]+ 268.04575142 170.8
[M]- 268.04684858 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.