CID 72083863

2-(4-methoxybenzoyl)-3-(2-(trifluoromethyl)phenyl)prop-2-enenitrile

Structural Information

Molecular Formula
C18H12F3NO2
SMILES
COC1=CC=C(C=C1)C(=O)C(=CC2=CC=CC=C2C(F)(F)F)C#N
InChI
InChI=1S/C18H12F3NO2/c1-24-15-8-6-12(7-9-15)17(23)14(11-22)10-13-4-2-3-5-16(13)18(19,20)21/h2-10H,1H3
InChIKey
YDBYOONDGHMOCO-UHFFFAOYSA-N
Compound name
2-(4-methoxybenzoyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.082 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.08928 176.6
[M+Na]+ 354.07122 186.0
[M-H]- 330.07472 178.1
[M+NH4]+ 349.11582 188.4
[M+K]+ 370.04516 179.7
[M+H-H2O]+ 314.07926 160.2
[M+HCOO]- 376.08020 190.5
[M+CH3COO]- 390.09585 218.0
[M+Na-2H]- 352.05667 176.9
[M]+ 331.08145 168.7
[M]- 331.08255 168.7
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.