CID 24212657

4-{3-[(4-chlorobenzyl)oxy]phenyl}-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarbonitrile

Structural Information

Molecular Formula
C22H18ClN3O
SMILES
CC1=C(C(C(=C(N1)C)C#N)C2=CC(=CC=C2)OCC3=CC=C(C=C3)Cl)C#N
InChI
InChI=1S/C22H18ClN3O/c1-14-20(11-24)22(21(12-25)15(2)26-14)17-4-3-5-19(10-17)27-13-16-6-8-18(23)9-7-16/h3-10,22,26H,13H2,1-2H3
InChIKey
WAKDVBJCDNVZTB-UHFFFAOYSA-N
Compound name
4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.11383 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.12111 191.7
[M+Na]+ 398.10305 203.1
[M-H]- 374.10655 195.3
[M+NH4]+ 393.14765 198.7
[M+K]+ 414.07699 193.2
[M+H-H2O]+ 358.11109 174.7
[M+HCOO]- 420.11203 197.9
[M+CH3COO]- 434.12768 196.5
[M+Na-2H]- 396.08850 189.6
[M]+ 375.11328 184.4
[M]- 375.11438 184.4
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.