CID 4522217

312496-74-5

Structural Information

Molecular Formula
C27H26F3N3O2
SMILES
CCOC1=CC=C(C=C1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC=CC=C4C(F)(F)F)N)C#N
InChI
InChI=1S/C27H26F3N3O2/c1-4-35-17-11-9-16(10-12-17)23-18(15-31)25(32)33(20-8-6-5-7-19(20)27(28,29)30)21-13-26(2,3)14-22(34)24(21)23/h5-12,23H,4,13-14,32H2,1-3H3
InChIKey
RQFAFFOOCQLIIL-UHFFFAOYSA-N
Compound name
2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.19772 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.20500 215.4
[M+Na]+ 504.18694 226.2
[M+NH4]+ 499.23154 217.6
[M+K]+ 520.16088 213.7
[M-H]- 480.19044 209.1
[M+Na-2H]- 502.17239 217.3
[M]+ 481.19717 214.5
[M]- 481.19827 214.5
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.