CID 3047323

Kw-6055

Structural Information

Molecular Formula
C16H17N3O3
SMILES
CCCC(=O)NC1=CC(=C(C=C1)CC2=CC=CC=N2)[N+](=O)[O-]
InChI
InChI=1S/C16H17N3O3/c1-2-5-16(20)18-14-8-7-12(15(11-14)19(21)22)10-13-6-3-4-9-17-13/h3-4,6-9,11H,2,5,10H2,1H3,(H,18,20)
InChIKey
CZKQVCYQBJJAGG-UHFFFAOYSA-N
Compound name
N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]butanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

45
Patents

299.12698 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.13426 168.7
[M+Na]+ 322.11620 173.6
[M-H]- 298.11970 173.8
[M+NH4]+ 317.16080 180.9
[M+K]+ 338.09014 165.8
[M+H-H2O]+ 282.12424 163.9
[M+HCOO]- 344.12518 192.5
[M+CH3COO]- 358.14083 200.4
[M+Na-2H]- 320.10165 174.8
[M]+ 299.12643 167.6
[M]- 299.12753 167.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe