CID 3854261

4-(methylamino)-3-nitrobenzaldehyde

Structural Information

Molecular Formula
C8H8N2O3
SMILES
CNC1=C(C=C(C=C1)C=O)[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O3/c1-9-7-3-2-6(5-11)4-8(7)10(12)13/h2-5,9H,1H3
InChIKey
PUJBBHWWDARUJE-UHFFFAOYSA-N
Compound name
4-(methylamino)-3-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

180.0535 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.06078 134.4
[M+Na]+ 203.04272 147.2
[M+NH4]+ 198.08732 142.2
[M+K]+ 219.01666 144.0
[M-H]- 179.04622 137.8
[M+Na-2H]- 201.02817 140.8
[M]+ 180.05295 136.9
[M]- 180.05405 136.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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