CID 5388631

101220-35-3

Structural Information

Molecular Formula
C18H16N2O
SMILES
CN(C)C1=CC=C(C=C1)/C=C(\C#N)/C(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H16N2O/c1-20(2)17-10-8-14(9-11-17)12-16(13-19)18(21)15-6-4-3-5-7-15/h3-12H,1-2H3/b16-12+
InChIKey
ZDFLQGAJFFWSSF-FOWTUZBSSA-N
Compound name
(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

25
Patents

276.12625 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.13353 172.7
[M+Na]+ 299.11547 180.3
[M-H]- 275.11897 178.6
[M+NH4]+ 294.16007 186.6
[M+K]+ 315.08941 175.0
[M+H-H2O]+ 259.12351 157.9
[M+HCOO]- 321.12445 191.8
[M+CH3COO]- 335.14010 215.7
[M+Na-2H]- 297.10092 174.0
[M]+ 276.12570 167.2
[M]- 276.12680 167.2
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