CID 21928624

3,4-dimethoxy-5-nitrobenzoic acid

Structural Information

Molecular Formula
C9H9NO6
SMILES
COC1=CC(=CC(=C1OC)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C9H9NO6/c1-15-7-4-5(9(11)12)3-6(10(13)14)8(7)16-2/h3-4H,1-2H3,(H,11,12)
InChIKey
GQNSKXYALDGGGN-UHFFFAOYSA-N
Compound name
3,4-dimethoxy-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
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

No literature data available for this compound.

Patent stripe

patents stripe