CID 13343830

1,2-diethoxy-4-nitrobenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

38
Patents

211.08446 Da
Monoisotopic Mass

2.7
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