CID 2733991

2,5-dimethoxy-3-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

227.04298 Da
Monoisotopic Mass

1.2
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

No literature data available for this compound.

Patent stripe

patents stripe