CID 3047325

Alpha-(p-octanoylamino-o-nitrobenzyl)pyridine

Structural Information

Molecular Formula
C20H25N3O3
SMILES
CCCCCCCC(=O)NC1=CC(=C(C=C1)CC2=CC=CC=N2)[N+](=O)[O-]
InChI
InChI=1S/C20H25N3O3/c1-2-3-4-5-6-10-20(24)22-18-12-11-16(19(15-18)23(25)26)14-17-9-7-8-13-21-17/h7-9,11-13,15H,2-6,10,14H2,1H3,(H,22,24)
InChIKey
RCYAWNULQXJOCU-UHFFFAOYSA-N
Compound name
N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]octanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

355.1896 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.196876 187.4
[M+Na]+ 378.178818 190.5
[M-H]- 354.182324 191.7
[M+NH4]+ 373.223423 197.3
[M+K]+ 394.152758 181.8
[M+H-H2O]+ 338.186860 181.8
[M+HCOO]- 400.187801 209.8
[M+CH3COO]- 414.203451 212.4
[M+Na-2H]- 376.164266 191.4
[M]+ 355.18905142 187.7
[M]- 355.19014858 187.7
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