CID 111059

5285-85-8

Structural Information

Molecular Formula
C9H11NO4
SMILES
C1=CC=C(C=C1)[C@@H]([C@H](CO)[N+](=O)[O-])O
InChI
InChI=1S/C9H11NO4/c11-6-8(10(13)14)9(12)7-4-2-1-3-5-7/h1-5,8-9,11-12H,6H2/t8-,9-/m0/s1
InChIKey
KAPBNJZOLYDLQK-IUCAKERBSA-N
Compound name
(1S,2S)-2-nitro-1-phenylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

197.0688 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.076076 140.0
[M+Na]+ 220.058018 144.6
[M-H]- 196.061524 140.7
[M+NH4]+ 215.102623 156.6
[M+K]+ 236.031958 139.2
[M+H-H2O]+ 180.066060 138.8
[M+HCOO]- 242.067001 161.2
[M+CH3COO]- 256.082651 172.7
[M+Na-2H]- 218.043466 145.6
[M]+ 197.06825142 136.5
[M]- 197.06934858 136.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.