CID 102971

2-amino-1-phenyl-1,3-propanediol

Structural Information

Molecular Formula
C9H13NO2
SMILES
C1=CC=C(C=C1)C(C(CO)N)O
InChI
InChI=1S/C9H13NO2/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2
InChIKey
JUCGVCVPNPBJIG-UHFFFAOYSA-N
Compound name
2-amino-1-phenylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

1654
Patents

167.09464 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.101916 136.8
[M+Na]+ 190.083858 141.9
[M-H]- 166.087364 137.0
[M+NH4]+ 185.128463 155.1
[M+K]+ 206.057798 139.8
[M+H-H2O]+ 150.091900 131.1
[M+HCOO]- 212.092841 157.2
[M+CH3COO]- 226.108491 176.2
[M+Na-2H]- 188.069306 140.6
[M]+ 167.09409142 132.7
[M]- 167.09518858 132.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe