CID 160599

1885-07-0

Structural Information

Molecular Formula
C9H9NO4
SMILES
C1=CC(=CC=C1[C@H]2[C@@H](O2)CO)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4/c11-5-8-9(14-8)6-1-3-7(4-2-6)10(12)13/h1-4,8-9,11H,5H2/t8-,9-/m0/s1
InChIKey
TVWSYFXHQPGITR-IUCAKERBSA-N
Compound name
[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

195.05316 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 132.2
[M+Na]+ 218.04238 141.7
[M-H]- 194.04588 139.8
[M+NH4]+ 213.08698 144.5
[M+K]+ 234.01632 135.9
[M+H-H2O]+ 178.05042 130.5
[M+HCOO]- 240.05136 156.3
[M+CH3COO]- 254.06701 178.5
[M+Na-2H]- 216.02783 141.5
[M]+ 195.05261 134.6
[M]- 195.05371 134.6
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