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

14
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 143.9
[M+Na]+ 250.03220 155.7
[M+NH4]+ 245.07680 149.8
[M+K]+ 266.00614 155.0
[M-H]- 226.03570 144.8
[M+Na-2H]- 248.01765 147.8
[M]+ 227.04243 145.4
[M]- 227.04353 145.4
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