CID 5354135

4-nitrocinnamaldehyde

Structural Information

Molecular Formula
C9H7NO3
SMILES
C1=CC(=CC=C1/C=C/C=O)[N+](=O)[O-]
InChI
InChI=1S/C9H7NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-7H/b2-1+
InChIKey
ALGQVMMYDWQDEC-OWOJBTEDSA-N
Compound name
(E)-3-(4-nitrophenyl)prop-2-enal
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

1219
Patents

177.04259 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.049866 134.7
[M+Na]+ 200.031808 142.5
[M-H]- 176.035314 138.6
[M+NH4]+ 195.076413 154.1
[M+K]+ 216.005748 136.2
[M+H-H2O]+ 160.039850 133.6
[M+HCOO]- 222.040791 161.1
[M+CH3COO]- 236.056441 173.1
[M+Na-2H]- 198.017256 142.9
[M]+ 177.04204142 133.9
[M]- 177.04313858 133.9
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