CID 232525

2,3-dimethoxy-5-nitrobenzaldehyde

Structural Information

Molecular Formula
C9H9NO5
SMILES
COC1=CC(=CC(=C1OC)C=O)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO5/c1-14-8-4-7(10(12)13)3-6(5-11)9(8)15-2/h3-5H,1-2H3
InChIKey
KYKNZENWQXJPCA-UHFFFAOYSA-N
Compound name
2,3-dimethoxy-5-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

211.04807 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.05535 140.2
[M+Na]+ 234.03729 149.2
[M-H]- 210.04079 144.8
[M+NH4]+ 229.08189 158.6
[M+K]+ 250.01123 144.6
[M+H-H2O]+ 194.04533 139.0
[M+HCOO]- 256.04627 166.8
[M+CH3COO]- 270.06192 181.2
[M+Na-2H]- 232.02274 147.6
[M]+ 211.04752 143.7
[M]- 211.04862 143.7
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