CID 15956117

Chembl201151

Structural Information

Molecular Formula
C17H17N3O
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=CC=CC=N2)C#N)C
InChI
InChI=1S/C17H17N3O/c1-13(2)8-10-21-16-11-15(7-6-14(16)12-18)20-17-5-3-4-9-19-17/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKey
XFGQJPWPECUBQJ-UHFFFAOYSA-N
Compound name
2-(3-methylbut-2-enoxy)-4-(pyridin-2-ylamino)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

279.13718 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.14446 169.1
[M+Na]+ 302.12640 177.4
[M-H]- 278.12990 172.5
[M+NH4]+ 297.17100 181.4
[M+K]+ 318.10034 171.6
[M+H-H2O]+ 262.13444 153.6
[M+HCOO]- 324.13538 187.6
[M+CH3COO]- 338.15103 213.3
[M+Na-2H]- 300.11185 172.4
[M]+ 279.13663 164.1
[M]- 279.13773 164.1
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.