CID 2818295

Oprea1_472336

Structural Information

Molecular Formula
C22H19N3O
SMILES
CC1=C(C(C(=C(N1)C)C#N)C2=CC=C(C=C2)OCC3=CC=CC=C3)C#N
InChI
InChI=1S/C22H19N3O/c1-15-20(12-23)22(21(13-24)16(2)25-15)18-8-10-19(11-9-18)26-14-17-6-4-3-5-7-17/h3-11,22,25H,14H2,1-2H3
InChIKey
IMCOCXYESWSSOG-UHFFFAOYSA-N
Compound name
2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

341.1528 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.160076 188.4
[M+Na]+ 364.142018 198.5
[M-H]- 340.145524 191.8
[M+NH4]+ 359.186623 195.4
[M+K]+ 380.115958 189.5
[M+H-H2O]+ 324.150060 170.7
[M+HCOO]- 386.151001 197.4
[M+CH3COO]- 400.166651 193.1
[M+Na-2H]- 362.127466 186.9
[M]+ 341.15225142 179.2
[M]- 341.15334858 179.2
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