CID 224393

5428-02-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

34
Patents

197.0688 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.07608 139.5
[M+Na]+ 220.05802 145.2
[M-H]- 196.06152 140.5
[M+NH4]+ 215.10262 156.5
[M+K]+ 236.03196 139.1
[M+H-H2O]+ 180.06606 138.9
[M+HCOO]- 242.06700 161.2
[M+CH3COO]- 256.08265 171.4
[M+Na-2H]- 218.04347 148.9
[M]+ 197.06825 137.0
[M]- 197.06935 137.0
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