CID 3085094

2,6-dimethoxy-3-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

69
Patents

227.04298 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.050256 142.6
[M+Na]+ 250.032198 150.6
[M-H]- 226.035704 145.8
[M+NH4]+ 245.076803 159.4
[M+K]+ 266.006138 146.2
[M+H-H2O]+ 210.040240 141.4
[M+HCOO]- 272.041181 166.8
[M+CH3COO]- 286.056831 181.4
[M+Na-2H]- 248.017646 148.5
[M]+ 227.04243142 144.9
[M]- 227.04352858 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