CID 66204728

2-amino-1-(4-chlorophenyl)propane-1,3-diol hydrochloride

Structural Information

Molecular Formula
C9H12ClNO2
SMILES
C1=CC(=CC=C1C(C(CO)N)O)Cl
InChI
InChI=1S/C9H12ClNO2/c10-7-3-1-6(2-4-7)9(13)8(11)5-12/h1-4,8-9,12-13H,5,11H2
InChIKey
SHJKCQPLVOAQDC-UHFFFAOYSA-N
Compound name
2-amino-1-(4-chlorophenyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

201.05565 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.06293 141.7
[M+Na]+ 224.04487 148.5
[M-H]- 200.04837 142.2
[M+NH4]+ 219.08947 159.8
[M+K]+ 240.01881 144.4
[M+H-H2O]+ 184.05291 137.3
[M+HCOO]- 246.05385 157.6
[M+CH3COO]- 260.06950 181.3
[M+Na-2H]- 222.03032 144.5
[M]+ 201.05510 140.1
[M]- 201.05620 140.1
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