CID 5367122

2-nitrocinnamaldehyde

Structural Information

Molecular Formula
C9H7NO3
SMILES
C1=CC=C(C(=C1)/C=C/C=O)[N+](=O)[O-]
InChI
InChI=1S/C9H7NO3/c11-7-3-5-8-4-1-2-6-9(8)10(12)13/h1-7H/b5-3+
InChIKey
VMSMELHEXDVEDE-HWKANZROSA-N
Compound name
(E)-3-(2-nitrophenyl)prop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1135
Patents

177.04259 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04987 134.7
[M+Na]+ 200.03181 142.5
[M-H]- 176.03531 138.6
[M+NH4]+ 195.07641 154.1
[M+K]+ 216.00575 136.2
[M+H-H2O]+ 160.03985 133.6
[M+HCOO]- 222.04079 161.1
[M+CH3COO]- 236.05644 173.1
[M+Na-2H]- 198.01726 142.9
[M]+ 177.04204 133.9
[M]- 177.04314 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