CID 72083863

Refchem:457900

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]+ 332.089276 176.6
[M+Na]+ 354.071218 186.0
[M-H]- 330.074724 178.1
[M+NH4]+ 349.115823 188.4
[M+K]+ 370.045158 179.7
[M+H-H2O]+ 314.079260 160.2
[M+HCOO]- 376.080201 190.5
[M+CH3COO]- 390.095851 218.0
[M+Na-2H]- 352.056666 176.9
[M]+ 331.08145142 168.7
[M]- 331.08254858 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.