CID 7802604

870762-83-7

Structural Information

Molecular Formula
C21H19F3N2O2
SMILES
CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)CN3C=C(C=CC3=O)C(F)(F)F
InChI
InChI=1S/C21H19F3N2O2/c1-14-10-18(15(2)26(14)11-16-6-4-3-5-7-16)19(27)13-25-12-17(21(22,23)24)8-9-20(25)28/h3-10,12H,11,13H2,1-2H3
InChIKey
RGSGTUIDJXHTTO-UHFFFAOYSA-N
Compound name
1-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

20
Patents

388.13986 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.14714 190.1
[M+Na]+ 411.12908 200.0
[M-H]- 387.13258 194.4
[M+NH4]+ 406.17368 200.9
[M+K]+ 427.10302 193.3
[M+H-H2O]+ 371.13712 178.0
[M+HCOO]- 433.13806 206.3
[M+CH3COO]- 447.15371 220.9
[M+Na-2H]- 409.11453 188.4
[M]+ 388.13931 189.7
[M]- 388.14041 189.7
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