CID 735105

6582-07-6

Structural Information

Molecular Formula
C16H12N2O3
SMILES
COC1=CC=C(C=C1)/C=C(\C#N)/C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H12N2O3/c1-21-16-8-2-12(3-9-16)10-14(11-17)13-4-6-15(7-5-13)18(19)20/h2-10H,1H3/b14-10+
InChIKey
FJBBWHCHJAMHGD-GXDHUFHOSA-N
Compound name
(Z)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
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

literature stripe

Patent stripe

patents stripe