CID 69728

3,4-dimethoxynitrobenzene

Structural Information

Molecular Formula
C8H9NO4
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])OC
InChI
InChI=1S/C8H9NO4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3
InChIKey
YFWBUVZWCBFSQN-UHFFFAOYSA-N
Compound name
1,2-dimethoxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

730
Patents

183.05316 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.06044 134.4
[M+Na]+ 206.04238 142.8
[M-H]- 182.04588 138.9
[M+NH4]+ 201.08698 153.9
[M+K]+ 222.01632 138.5
[M+H-H2O]+ 166.05042 133.4
[M+HCOO]- 228.05136 161.0
[M+CH3COO]- 242.06701 176.0
[M+Na-2H]- 204.02783 142.8
[M]+ 183.05261 136.5
[M]- 183.05371 136.5
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