CID 69745

716-61-0

Structural Information

Molecular Formula
C9H12N2O4
SMILES
C1=CC(=CC=C1[C@H]([C@@H](CO)N)O)[N+](=O)[O-]
InChI
InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2/t8-,9-/m1/s1
InChIKey
OCYJXSUPZMNXEN-RKDXNWHRSA-N
Compound name
(1R,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

34
References

1913
Patents

212.07971 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.086986 142.5
[M+Na]+ 235.068928 147.1
[M-H]- 211.072434 142.9
[M+NH4]+ 230.113533 158.1
[M+K]+ 251.042868 141.3
[M+H-H2O]+ 195.076970 141.0
[M+HCOO]- 257.077911 164.0
[M+CH3COO]- 271.093561 178.1
[M+Na-2H]- 233.054376 146.9
[M]+ 212.07916142 137.6
[M]- 212.08025858 137.6
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