CID 224180

Alpha-(4-methoxyphenyl)-3-nitrocinnamonitrile

Structural Information

Molecular Formula
C16H12N2O3
SMILES
COC1=CC=C(C=C1)C(=CC2=CC(=CC=C2)[N+](=O)[O-])C#N
InChI
InChI=1S/C16H12N2O3/c1-21-16-7-5-13(6-8-16)14(11-17)9-12-3-2-4-15(10-12)18(19)20/h2-10H,1H3
InChIKey
HHUPEXFDDAOPGQ-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)-3-(3-nitrophenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.08478 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.092056 173.0
[M+Na]+ 303.073998 181.2
[M-H]- 279.077504 178.0
[M+NH4]+ 298.118603 185.8
[M+K]+ 319.047938 172.2
[M+H-H2O]+ 263.082040 162.6
[M+HCOO]- 325.082981 192.9
[M+CH3COO]- 339.098631 205.0
[M+Na-2H]- 301.059446 176.5
[M]+ 280.08423142 166.8
[M]- 280.08532858 166.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.