CID 66515081

2728725-66-2

Structural Information

Molecular Formula
C9H12BrNO
SMILES
CC1=C(C=CC=C1Br)[C@H](CO)N
InChI
InChI=1S/C9H12BrNO/c1-6-7(9(11)5-12)3-2-4-8(6)10/h2-4,9,12H,5,11H2,1H3/t9-/m0/s1
InChIKey
NNPQDKMHHVJPQI-VIFPVBQESA-N
Compound name
(2R)-2-amino-2-(3-bromo-2-methylphenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.01022 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.01750 143.7
[M+Na]+ 251.99944 154.2
[M-H]- 228.00294 148.4
[M+NH4]+ 247.04404 164.4
[M+K]+ 267.97338 142.5
[M+H-H2O]+ 212.00748 143.4
[M+HCOO]- 274.00842 163.6
[M+CH3COO]- 288.02407 188.2
[M+Na-2H]- 249.98489 148.7
[M]+ 229.00967 160.0
[M]- 229.01077 160.0
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.