CID 489610

4-(3,5-dimethyl-benzyl)-5-ethyl-2,6-dimethoxy-nicotinonitrile

Structural Information

Molecular Formula
C19H22N2O2
SMILES
CCC1=C(C(=C(N=C1OC)OC)C#N)CC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C19H22N2O2/c1-6-15-16(10-14-8-12(2)7-13(3)9-14)17(11-20)19(23-5)21-18(15)22-4/h7-9H,6,10H2,1-5H3
InChIKey
IWDYMFVIEFZBEL-UHFFFAOYSA-N
Compound name
4-[(3,5-dimethylphenyl)methyl]-5-ethyl-2,6-dimethoxypyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.16812 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.17540 172.1
[M+Na]+ 333.15734 183.6
[M-H]- 309.16084 176.9
[M+NH4]+ 328.20194 184.9
[M+K]+ 349.13128 178.6
[M+H-H2O]+ 293.16538 157.3
[M+HCOO]- 355.16632 190.2
[M+CH3COO]- 369.18197 220.9
[M+Na-2H]- 331.14279 173.1
[M]+ 310.16757 172.6
[M]- 310.16867 172.6
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.