CID 71767809

Pxt3003

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

67
Patents

353.21033 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.217606 185.1
[M+Na]+ 376.199548 186.7
[M-H]- 352.203054 191.7
[M+NH4]+ 371.244153 194.9
[M+K]+ 392.173488 182.1
[M+H-H2O]+ 336.207590 174.0
[M+HCOO]- 398.208531 204.4
[M+CH3COO]- 412.224181 218.4
[M+Na-2H]- 374.184996 187.5
[M]+ 353.20978142 180.9
[M]- 353.21087858 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