CID 5388608

Nsc637288

Structural Information

Molecular Formula
C18H15NO2
SMILES
CCOC(=O)/C(=C/C1=CC=C(C=C1)C2=CC=CC=C2)/C#N
InChI
InChI=1S/C18H15NO2/c1-2-21-18(20)17(13-19)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-12H,2H2,1H3/b17-12+
InChIKey
ABTMKDPTARLURG-SFQUDFHCSA-N
Compound name
ethyl (E)-2-cyano-3-(4-phenylphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

277.1103 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.11758 170.8
[M+Na]+ 300.09952 179.3
[M-H]- 276.10302 175.6
[M+NH4]+ 295.14412 184.6
[M+K]+ 316.07346 173.1
[M+H-H2O]+ 260.10756 156.4
[M+HCOO]- 322.10850 188.9
[M+CH3COO]- 336.12415 209.5
[M+Na-2H]- 298.08497 172.6
[M]+ 277.10975 166.1
[M]- 277.11085 166.1
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