CID 52694

73908-23-3

Structural Information

Molecular Formula
C8H9BrO
SMILES
C1=CC=C(C=C1)[C@@H](CBr)O
InChI
InChI=1S/C8H9BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6H2/t8-/m1/s1
InChIKey
DAHHEUQBMDBSLO-MRVPVSSYSA-N
Compound name
(1S)-2-bromo-1-phenylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

182
Patents

199.98367 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.99095 135.4
[M+Na]+ 222.97289 145.7
[M-H]- 198.97639 140.3
[M+NH4]+ 218.01749 157.4
[M+K]+ 238.94683 135.0
[M+H-H2O]+ 182.98093 136.1
[M+HCOO]- 244.98187 155.6
[M+CH3COO]- 258.99752 179.4
[M+Na-2H]- 220.95834 143.3
[M]+ 199.98312 152.5
[M]- 199.98422 152.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe