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]+ 356.19688 187.4
[M+Na]+ 378.17882 190.5
[M-H]- 354.18232 191.7
[M+NH4]+ 373.22342 197.3
[M+K]+ 394.15276 181.8
[M+H-H2O]+ 338.18686 181.8
[M+HCOO]- 400.18780 209.8
[M+CH3COO]- 414.20345 212.4
[M+Na-2H]- 376.16427 191.4
[M]+ 355.18905 187.7
[M]- 355.19015 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