CID 10397777

89288-22-2

Structural Information

Molecular Formula
C9H12N2O3
SMILES
C1=CC(=CC=C1C[C@@H](CO)N)[N+](=O)[O-]
InChI
InChI=1S/C9H12N2O3/c10-8(6-12)5-7-1-3-9(4-2-7)11(13)14/h1-4,8,12H,5-6,10H2/t8-/m0/s1
InChIKey
PCLGMKWXPXAGEO-QMMMGPOBSA-N
Compound name
(2S)-2-amino-3-(4-nitrophenyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

196.0848 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.09208 140.0
[M+Na]+ 219.07402 145.5
[M-H]- 195.07752 141.8
[M+NH4]+ 214.11862 157.2
[M+K]+ 235.04796 139.5
[M+H-H2O]+ 179.08206 138.5
[M+HCOO]- 241.08300 163.8
[M+CH3COO]- 255.09865 177.8
[M+Na-2H]- 217.05947 145.9
[M]+ 196.08425 136.3
[M]- 196.08535 136.3
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