CID 4739591

4-(4-nitrophenoxy)benzaldehyde

Structural Information

Molecular Formula
C13H9NO4
SMILES
C1=CC(=CC=C1C=O)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H9NO4/c15-9-10-1-5-12(6-2-10)18-13-7-3-11(4-8-13)14(16)17/h1-9H
InChIKey
OCHOSUFDGPHRJA-UHFFFAOYSA-N
Compound name
4-(4-nitrophenoxy)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

243.05316 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.060436 150.9
[M+Na]+ 266.042378 158.2
[M-H]- 242.045884 158.0
[M+NH4]+ 261.086983 167.1
[M+K]+ 282.016318 151.5
[M+H-H2O]+ 226.050420 147.8
[M+HCOO]- 288.051361 177.2
[M+CH3COO]- 302.067011 185.9
[M+Na-2H]- 264.027826 158.9
[M]+ 243.05261142 151.3
[M]- 243.05370858 151.3
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