CID 67064

1,4-diethoxy-2-nitrobenzene

Structural Information

Molecular Formula
C10H13NO4
SMILES
CCOC1=CC(=C(C=C1)OCC)[N+](=O)[O-]
InChI
InChI=1S/C10H13NO4/c1-3-14-8-5-6-10(15-4-2)9(7-8)11(12)13/h5-7H,3-4H2,1-2H3
InChIKey
AUCRWWWSFGZHBK-UHFFFAOYSA-N
Compound name
1,4-diethoxy-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

33
Patents

211.08446 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.091736 144.3
[M+Na]+ 234.073678 151.8
[M-H]- 210.077184 148.3
[M+NH4]+ 229.118283 162.6
[M+K]+ 250.047618 147.0
[M+H-H2O]+ 194.081720 142.8
[M+HCOO]- 256.082661 170.1
[M+CH3COO]- 270.098311 182.1
[M+Na-2H]- 232.059126 151.5
[M]+ 211.08391142 147.1
[M]- 211.08500858 147.1
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