CID 115633

3-(3-nitrophenoxy)propane-1,2-diol

Structural Information

Molecular Formula
C9H11NO5
SMILES
C1=CC(=CC(=C1)OCC(CO)O)[N+](=O)[O-]
InChI
InChI=1S/C9H11NO5/c11-5-8(12)6-15-9-3-1-2-7(4-9)10(13)14/h1-4,8,11-12H,5-6H2
InChIKey
HJYXCTLKGAOVHQ-UHFFFAOYSA-N
Compound name
3-(3-nitrophenoxy)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

213.06372 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.070996 142.5
[M+Na]+ 236.052938 148.1
[M-H]- 212.056444 143.5
[M+NH4]+ 231.097543 158.7
[M+K]+ 252.026878 142.7
[M+H-H2O]+ 196.060980 141.2
[M+HCOO]- 258.061921 164.9
[M+CH3COO]- 272.077571 175.2
[M+Na-2H]- 234.038386 148.9
[M]+ 213.06317142 141.5
[M]- 213.06426858 141.5
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

patents stripe