CID 5468216

Rg-13022

Structural Information

Molecular Formula
C16H14N2O2
SMILES
COC1=C(C=C(C=C1)/C=C(\C#N)/C2=CN=CC=C2)OC
InChI
InChI=1S/C16H14N2O2/c1-19-15-6-5-12(9-16(15)20-2)8-14(10-17)13-4-3-7-18-11-13/h3-9,11H,1-2H3/b14-8+
InChIKey
DBGZNJVTHYFQJI-RIYZIHGNSA-N
Compound name
(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

155
Patents

266.10553 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.112806 162.7
[M+Na]+ 289.094748 172.3
[M-H]- 265.098254 166.5
[M+NH4]+ 284.139353 175.9
[M+K]+ 305.068688 167.1
[M+H-H2O]+ 249.102790 147.6
[M+HCOO]- 311.103731 180.9
[M+CH3COO]- 325.119381 208.0
[M+Na-2H]- 287.080196 166.4
[M]+ 266.10498142 159.4
[M]- 266.10607858 159.4
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