CID 66639

1,4-dimethoxy-2-nitrobenzene

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

0
References

276
Patents

183.05316 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.060436 134.4
[M+Na]+ 206.042378 142.8
[M-H]- 182.045884 138.9
[M+NH4]+ 201.086983 153.9
[M+K]+ 222.016318 138.5
[M+H-H2O]+ 166.050420 133.4
[M+HCOO]- 228.051361 161.0
[M+CH3COO]- 242.067011 176.0
[M+Na-2H]- 204.027826 142.8
[M]+ 183.05261142 136.5
[M]- 183.05370858 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