CID 220398

4-hydroxy-5-methoxy-2-nitrobenzaldehyde

Structural Information

Molecular Formula
C8H7NO5
SMILES
COC1=C(C=C(C(=C1)C=O)[N+](=O)[O-])O
InChI
InChI=1S/C8H7NO5/c1-14-8-2-5(4-10)6(9(12)13)3-7(8)11/h2-4,11H,1H3
InChIKey
INFACQKUQJGVFF-UHFFFAOYSA-N
Compound name
4-hydroxy-5-methoxy-2-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

334
Patents

197.03242 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03970 135.5
[M+Na]+ 220.02164 144.5
[M-H]- 196.02514 138.9
[M+NH4]+ 215.06624 153.8
[M+K]+ 235.99558 139.1
[M+H-H2O]+ 180.02968 134.7
[M+HCOO]- 242.03062 160.9
[M+CH3COO]- 256.04627 175.4
[M+Na-2H]- 218.00709 142.9
[M]+ 197.03187 136.8
[M]- 197.03297 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