CID 6035218

Chembl3091898

Structural Information

Molecular Formula
C18H21N3O2
SMILES
CC(C)CCOC1=CC=C(C=C1)/C=N/NC(=O)C2=CC=NC=C2
InChI
InChI=1S/C18H21N3O2/c1-14(2)9-12-23-17-5-3-15(4-6-17)13-20-21-18(22)16-7-10-19-11-8-16/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,21,22)/b20-13+
InChIKey
ZOKGGCVEGSOKCC-DEDYPNTBSA-N
Compound name
N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

311.1634 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.170676 175.1
[M+Na]+ 334.152618 179.5
[M-H]- 310.156124 181.1
[M+NH4]+ 329.197223 187.9
[M+K]+ 350.126558 176.2
[M+H-H2O]+ 294.160660 165.0
[M+HCOO]- 356.161601 199.2
[M+CH3COO]- 370.177251 213.0
[M+Na-2H]- 332.138066 179.3
[M]+ 311.16285142 176.9
[M]- 311.16394858 176.9
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

No patent data available for this compound.