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

10
Patents

195.05316 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.060436 138.9
[M+Na]+ 218.042378 146.2
[M-H]- 194.045884 142.7
[M+NH4]+ 213.086983 157.4
[M+K]+ 234.016318 140.9
[M+H-H2O]+ 178.050420 137.3
[M+HCOO]- 240.051361 165.2
[M+CH3COO]- 254.067011 176.9
[M+Na-2H]- 216.027826 147.2
[M]+ 195.05261142 140.2
[M]- 195.05370858 140.2
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