CID 80470

1-(4-methoxy-3-nitrophenyl)ethanone

Structural Information

Molecular Formula
C9H9NO4
SMILES
CC(=O)C1=CC(=C(C=C1)OC)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4/c1-6(11)7-3-4-9(14-2)8(5-7)10(12)13/h3-5H,1-2H3
InChIKey
VXLKYQQBEPCMJE-UHFFFAOYSA-N
Compound name
1-(4-methoxy-3-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

195.05316 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 137.6
[M+Na]+ 218.04238 145.6
[M-H]- 194.04588 141.9
[M+NH4]+ 213.08698 156.4
[M+K]+ 234.01632 140.9
[M+H-H2O]+ 178.05042 136.5
[M+HCOO]- 240.05136 163.0
[M+CH3COO]- 254.06701 178.7
[M+Na-2H]- 216.02783 144.2
[M]+ 195.05261 138.7
[M]- 195.05371 138.7
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