CID 3047324

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

Structural Information

Molecular Formula
C18H21N3O3
SMILES
CCCCCC(=O)NC1=CC(=C(C=C1)CC2=CC=CC=N2)[N+](=O)[O-]
InChI
InChI=1S/C18H21N3O3/c1-2-3-4-8-18(22)20-16-10-9-14(17(13-16)21(23)24)12-15-7-5-6-11-19-15/h5-7,9-11,13H,2-4,8,12H2,1H3,(H,20,22)
InChIKey
KTMLPHTWWLQKPI-UHFFFAOYSA-N
Compound name
N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

327.1583 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.165576 178.1
[M+Na]+ 350.147518 182.1
[M-H]- 326.151024 182.8
[M+NH4]+ 345.192123 189.2
[M+K]+ 366.121458 173.8
[M+H-H2O]+ 310.155560 172.9
[M+HCOO]- 372.156501 201.2
[M+CH3COO]- 386.172151 206.4
[M+Na-2H]- 348.132966 183.2
[M]+ 327.15775142 177.7
[M]- 327.15884858 177.7
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