CID 4151473

1-(3,4-dimethoxy-5-nitrophenyl)ethanone

Structural Information

Molecular Formula
C10H11NO5
SMILES
CC(=O)C1=CC(=C(C(=C1)OC)OC)[N+](=O)[O-]
InChI
InChI=1S/C10H11NO5/c1-6(12)7-4-8(11(13)14)10(16-3)9(5-7)15-2/h4-5H,1-3H3
InChIKey
FNVILAFBAWUBRW-UHFFFAOYSA-N
Compound name
1-(3,4-dimethoxy-5-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

225.06372 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.070996 144.5
[M+Na]+ 248.052938 152.8
[M-H]- 224.056444 149.0
[M+NH4]+ 243.097543 162.3
[M+K]+ 264.026878 148.5
[M+H-H2O]+ 208.060980 143.2
[M+HCOO]- 270.061921 169.8
[M+CH3COO]- 284.077571 185.0
[M+Na-2H]- 246.038386 150.2
[M]+ 225.06317142 147.7
[M]- 225.06426858 147.7
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