CID 7495

4-nitrophenetole

Structural Information

Molecular Formula
C8H9NO3
SMILES
CCOC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3
InChIKey
NWPKEYHUZKMWKJ-UHFFFAOYSA-N
Compound name
1-ethoxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

18
References

475
Patents

167.05824 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 131.4
[M+Na]+ 190.04746 145.1
[M+NH4]+ 185.09206 140.0
[M+K]+ 206.02140 141.4
[M-H]- 166.05096 134.8
[M+Na-2H]- 188.03291 138.6
[M]+ 167.05769 134.2
[M]- 167.05879 134.2
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