CID 28804586

1807953-25-8

Structural Information

Molecular Formula
C9H12ClNO
SMILES
C1=CC=C(C(=C1)C[C@H](CO)N)Cl
InChI
InChI=1S/C9H12ClNO/c10-9-4-2-1-3-7(9)5-8(11)6-12/h1-4,8,12H,5-6,11H2/t8-/m1/s1
InChIKey
BTYIMXKEQJVRSF-MRVPVSSYSA-N
Compound name
(2R)-2-amino-3-(2-chlorophenyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

185.06075 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.068026 138.5
[M+Na]+ 208.049968 146.1
[M-H]- 184.053474 140.3
[M+NH4]+ 203.094573 158.1
[M+K]+ 224.023908 141.8
[M+H-H2O]+ 168.058010 133.9
[M+HCOO]- 230.058951 156.7
[M+CH3COO]- 244.074601 180.7
[M+Na-2H]- 206.035416 143.0
[M]+ 185.06020142 137.9
[M]- 185.06129858 137.9
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