CID 78690

4,5-dimethoxy-2-nitrobenzoic acid

Structural Information

Molecular Formula
C9H9NO6
SMILES
COC1=C(C=C(C(=C1)C(=O)O)[N+](=O)[O-])OC
InChI
InChI=1S/C9H9NO6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2/h3-4H,1-2H3,(H,11,12)
InChIKey
WWCMFGBGMJAJRX-UHFFFAOYSA-N
Compound name
4,5-dimethoxy-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

629
Patents

227.04298 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.05026 142.6
[M+Na]+ 250.03220 150.6
[M-H]- 226.03570 145.8
[M+NH4]+ 245.07680 159.4
[M+K]+ 266.00614 146.2
[M+H-H2O]+ 210.04024 141.4
[M+HCOO]- 272.04118 166.8
[M+CH3COO]- 286.05683 181.4
[M+Na-2H]- 248.01765 148.5
[M]+ 227.04243 144.9
[M]- 227.04353 144.9
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