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]+ 281.09206 173.0
[M+Na]+ 303.07400 181.2
[M-H]- 279.07750 178.0
[M+NH4]+ 298.11860 185.8
[M+K]+ 319.04794 172.2
[M+H-H2O]+ 263.08204 162.6
[M+HCOO]- 325.08298 192.9
[M+CH3COO]- 339.09863 205.0
[M+Na-2H]- 301.05945 176.5
[M]+ 280.08423 166.8
[M]- 280.08533 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.