CID 24212662

853316-57-1

Structural Information

Molecular Formula
C26H25ClN2O2
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC(=CC=C3)OCC4=CC=C(C=C4)Cl)C#N
InChI
InChI=1S/C26H25ClN2O2/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
XVAUMLPODRTXSE-UHFFFAOYSA-N
Compound name
4-[3-[(4-chlorophenyl)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

432.16046 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.16774 208.6
[M+Na]+ 455.14968 220.5
[M-H]- 431.15318 214.2
[M+NH4]+ 450.19428 219.0
[M+K]+ 471.12362 208.1
[M+H-H2O]+ 415.15772 193.0
[M+HCOO]- 477.15866 216.1
[M+CH3COO]- 491.17431 215.4
[M+Na-2H]- 453.13513 207.3
[M]+ 432.15991 204.2
[M]- 432.16101 204.2
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.