CID 155973043

[(2s)-3-bromo-2-(tert-butoxy)propyl]benzene

Structural Information

Molecular Formula
C13H19BrO
SMILES
CC(C)(C)O[C@@H](CC1=CC=CC=C1)CBr
InChI
InChI=1S/C13H19BrO/c1-13(2,3)15-12(10-14)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKey
JXWQVUKMDNNRBU-LBPRGKRZSA-N
Compound name
[(2S)-3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.06192 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.069196 158.5
[M+Na]+ 293.051138 167.8
[M-H]- 269.054644 164.3
[M+NH4]+ 288.095743 178.7
[M+K]+ 309.025078 157.2
[M+H-H2O]+ 253.059180 158.6
[M+HCOO]- 315.060121 177.0
[M+CH3COO]- 329.075771 195.6
[M+Na-2H]- 291.036586 164.7
[M]+ 270.06137142 178.6
[M]- 270.06246858 178.6
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.