CID 4669334

3-(4-nitrophenoxy)propane-1,2-diol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

160
Patents

213.06372 Da
Monoisotopic Mass

0.4
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

literature stripe

Patent stripe

patents stripe