CID 77737

4101-32-0

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
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

literature stripe

Patent stripe

patents stripe