CID 28338368

3-(3-nitrophenoxy)propanal

Structural Information

Molecular Formula
C9H9NO4
SMILES
C1=CC(=CC(=C1)OCCC=O)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4/c11-5-2-6-14-9-4-1-3-8(7-9)10(12)13/h1,3-5,7H,2,6H2
InChIKey
PEOKTIHIDKLHOZ-UHFFFAOYSA-N
Compound name
3-(3-nitrophenoxy)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

195.05316 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 138.3
[M+Na]+ 218.04238 151.3
[M+NH4]+ 213.08698 145.9
[M+K]+ 234.01632 147.9
[M-H]- 194.04588 140.9
[M+Na-2H]- 216.02783 144.6
[M]+ 195.05261 140.7
[M]- 195.05371 140.7
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