CID 28804592

1359722-13-6

Structural Information

Molecular Formula
C9H12ClNO
SMILES
C1=CC(=CC(=C1)Cl)C[C@@H](CO)N
InChI
InChI=1S/C9H12ClNO/c10-8-3-1-2-7(4-8)5-9(11)6-12/h1-4,9,12H,5-6,11H2/t9-/m0/s1
InChIKey
DDOXQIODUSXROP-VIFPVBQESA-N
Compound name
(2S)-2-amino-3-(3-chlorophenyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

185.06075 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.06803 138.5
[M+Na]+ 208.04997 146.1
[M-H]- 184.05347 140.3
[M+NH4]+ 203.09457 158.1
[M+K]+ 224.02391 141.8
[M+H-H2O]+ 168.05801 133.9
[M+HCOO]- 230.05895 156.7
[M+CH3COO]- 244.07460 180.7
[M+Na-2H]- 206.03542 143.0
[M]+ 185.06020 137.9
[M]- 185.06130 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