CID 9690015

Chembl573834

Structural Information

Molecular Formula
C16H23N3O
SMILES
CC(CCC=C(C)C)C/C=N/NC(=O)C1=CC=NC=C1
InChI
InChI=1S/C16H23N3O/c1-13(2)5-4-6-14(3)7-12-18-19-16(20)15-8-10-17-11-9-15/h5,8-12,14H,4,6-7H2,1-3H3,(H,19,20)/b18-12+
InChIKey
PGRJJPFOGMSWIV-LDADJPATSA-N
Compound name
N-[(E)-3,7-dimethyloct-6-enylideneamino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

273.1841 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.19138 169.5
[M+Na]+ 296.17332 172.8
[M-H]- 272.17682 171.9
[M+NH4]+ 291.21792 184.1
[M+K]+ 312.14726 170.1
[M+H-H2O]+ 256.18136 160.7
[M+HCOO]- 318.18230 191.8
[M+CH3COO]- 332.19795 207.4
[M+Na-2H]- 294.15877 171.5
[M]+ 273.18355 170.0
[M]- 273.18465 170.0
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