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

literature stripe

Patent stripe

patents stripe