CID 81134

5-nitrovanillin

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

865
Patents

197.03242 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03970 136.7
[M+Na]+ 220.02164 149.6
[M+NH4]+ 215.06624 143.5
[M+K]+ 235.99558 147.7
[M-H]- 196.02514 138.4
[M+Na-2H]- 218.00709 141.7
[M]+ 197.03187 138.7
[M]- 197.03297 138.7
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