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]+ 328.16558 178.1
[M+Na]+ 350.14752 182.1
[M-H]- 326.15102 182.8
[M+NH4]+ 345.19212 189.2
[M+K]+ 366.12146 173.8
[M+H-H2O]+ 310.15556 172.9
[M+HCOO]- 372.15650 201.2
[M+CH3COO]- 386.17215 206.4
[M+Na-2H]- 348.13297 183.2
[M]+ 327.15775 177.7
[M]- 327.15885 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