CID 117820100

(2s)-2-amino-2-(3-bromo-5-chlorophenyl)ethan-1-ol hydrochloride

Structural Information

Molecular Formula
C8H9BrClNO
SMILES
C1=C(C=C(C=C1Cl)Br)[C@@H](CO)N
InChI
InChI=1S/C8H9BrClNO/c9-6-1-5(8(11)4-12)2-7(10)3-6/h1-3,8,12H,4,11H2/t8-/m1/s1
InChIKey
PUIYJAKPFORUNO-MRVPVSSYSA-N
Compound name
(2S)-2-amino-2-(3-bromo-5-chlorophenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

248.9556 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.96288 143.9
[M+Na]+ 271.94482 155.9
[M-H]- 247.94832 148.7
[M+NH4]+ 266.98942 164.7
[M+K]+ 287.91876 142.4
[M+H-H2O]+ 231.95286 144.7
[M+HCOO]- 293.95380 159.9
[M+CH3COO]- 307.96945 189.0
[M+Na-2H]- 269.93027 149.2
[M]+ 248.95505 161.8
[M]- 248.95615 161.8
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

patents stripe