CID 307886

2-hydroxy-3-methoxy-5-nitrobenzaldehyde

Structural Information

Molecular Formula
C8H7NO5
SMILES
COC1=CC(=CC(=C1O)C=O)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO5/c1-14-7-3-6(9(12)13)2-5(4-10)8(7)11/h2-4,11H,1H3
InChIKey
HGKHVFKBOHFYSS-UHFFFAOYSA-N
Compound name
2-hydroxy-3-methoxy-5-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

757
Patents

197.03242 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.039696 135.5
[M+Na]+ 220.021638 144.5
[M-H]- 196.025144 138.9
[M+NH4]+ 215.066243 153.8
[M+K]+ 235.995578 139.1
[M+H-H2O]+ 180.029680 134.7
[M+HCOO]- 242.030621 160.9
[M+CH3COO]- 256.046271 175.4
[M+Na-2H]- 218.007086 142.9
[M]+ 197.03187142 136.8
[M]- 197.03296858 136.8
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