CID 445494

(2s)-2-amino-3-phenylpropane-1,1-diol

Structural Information

Molecular Formula
C9H13NO2
SMILES
C1=CC=C(C=C1)C[C@@H](C(O)O)N
InChI
InChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/t8-/m0/s1
InChIKey
IFTWVTAUEXLCHB-QMMMGPOBSA-N
Compound name
(2S)-2-amino-3-phenylpropane-1,1-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

167.09464 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.10192 136.8
[M+Na]+ 190.08386 141.9
[M-H]- 166.08736 137.0
[M+NH4]+ 185.12846 155.1
[M+K]+ 206.05780 139.8
[M+H-H2O]+ 150.09190 131.1
[M+HCOO]- 212.09284 157.2
[M+CH3COO]- 226.10849 176.2
[M+Na-2H]- 188.06931 140.6
[M]+ 167.09409 132.7
[M]- 167.09519 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