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]+ 271.06920 158.5
[M+Na]+ 293.05114 167.8
[M-H]- 269.05464 164.3
[M+NH4]+ 288.09574 178.7
[M+K]+ 309.02508 157.2
[M+H-H2O]+ 253.05918 158.6
[M+HCOO]- 315.06012 177.0
[M+CH3COO]- 329.07577 195.6
[M+Na-2H]- 291.03659 164.7
[M]+ 270.06137 178.6
[M]- 270.06247 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.