CID 5277407

Ethyl n-[6-amino-5-nitro-4-[(2-oxo-3-phenyl-propyl)amino]-2-pyridyl]carbamate

Structural Information

Molecular Formula
C17H19N5O5
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)NCC(=O)CC2=CC=CC=C2)[N+](=O)[O-])N
InChI
InChI=1S/C17H19N5O5/c1-2-27-17(24)21-14-9-13(15(22(25)26)16(18)20-14)19-10-12(23)8-11-6-4-3-5-7-11/h3-7,9H,2,8,10H2,1H3,(H4,18,19,20,21,24)
InChIKey
SAXZMFCMZXHFDD-UHFFFAOYSA-N
Compound name
ethyl N-[6-amino-5-nitro-4-[(2-oxo-3-phenylpropyl)amino]pyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.1386 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.14588 182.4
[M+Na]+ 396.12782 185.3
[M-H]- 372.13132 187.2
[M+NH4]+ 391.17242 190.5
[M+K]+ 412.10176 178.7
[M+H-H2O]+ 356.13586 176.6
[M+HCOO]- 418.13680 206.7
[M+CH3COO]- 432.15245 217.7
[M+Na-2H]- 394.11327 187.2
[M]+ 373.13805 180.8
[M]- 373.13915 180.8
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

No patent data available for this compound.