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

29
Patents

180.0535 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.060776 133.4
[M+Na]+ 203.042718 141.3
[M-H]- 179.046224 137.7
[M+NH4]+ 198.087323 152.6
[M+K]+ 219.016658 135.7
[M+H-H2O]+ 163.050760 132.2
[M+HCOO]- 225.051701 160.9
[M+CH3COO]- 239.067351 177.6
[M+Na-2H]- 201.028166 142.0
[M]+ 180.05295142 132.6
[M]- 180.05404858 132.6
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