CID 71767809

Pxt 3003

Structural Information

Molecular Formula
C21H27N3O2
SMILES
CCOC(=O)C1=CC(=C(N=C1)NC2CCCCC2)NCC3=CC=CC=C3
InChI
InChI=1S/C21H27N3O2/c1-2-26-21(25)17-13-19(22-14-16-9-5-3-6-10-16)20(23-15-17)24-18-11-7-4-8-12-18/h3,5-6,9-10,13,15,18,22H,2,4,7-8,11-12,14H2,1H3,(H,23,24)
InChIKey
WRUIDZKNUAHKTR-UHFFFAOYSA-N
Compound name
ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

41
Patents

353.21033 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.21761 185.1
[M+Na]+ 376.19955 186.7
[M-H]- 352.20305 191.7
[M+NH4]+ 371.24415 194.9
[M+K]+ 392.17349 182.1
[M+H-H2O]+ 336.20759 174.0
[M+HCOO]- 398.20853 204.4
[M+CH3COO]- 412.22418 218.4
[M+Na-2H]- 374.18500 187.5
[M]+ 353.20978 180.9
[M]- 353.21088 180.9
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

patents stripe