CID 24212633

853315-22-7

Structural Information

Molecular Formula
C26H25FN2O2
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC(=CC=C3)OCC4=CC=C(C=C4)F)C#N
InChI
InChI=1S/C26H25FN2O2/c1-16-21(14-28)24(25-22(29-16)12-26(2,3)13-23(25)30)18-5-4-6-20(11-18)31-15-17-7-9-19(27)10-8-17/h4-11,24,29H,12-13,15H2,1-3H3
InChIKey
KJAOEGAPIWNLLZ-UHFFFAOYSA-N
Compound name
4-[3-[(4-fluorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.19 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.19728 205.1
[M+Na]+ 439.17922 216.0
[M-H]- 415.18272 209.5
[M+NH4]+ 434.22382 215.0
[M+K]+ 455.15316 204.6
[M+H-H2O]+ 399.18726 187.9
[M+HCOO]- 461.18820 215.6
[M+CH3COO]- 475.20385 211.7
[M+Na-2H]- 437.16467 203.6
[M]+ 416.18945 197.5
[M]- 416.19055 197.5
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.