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]+ 226.07100 144.5
[M+Na]+ 248.05294 152.8
[M-H]- 224.05644 149.0
[M+NH4]+ 243.09754 162.3
[M+K]+ 264.02688 148.5
[M+H-H2O]+ 208.06098 143.2
[M+HCOO]- 270.06192 169.8
[M+CH3COO]- 284.07757 185.0
[M+Na-2H]- 246.03839 150.2
[M]+ 225.06317 147.7
[M]- 225.06427 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