CID 5270470

6502-02-9

Structural Information

Molecular Formula
C8H11N5O4
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)N)[N+](=O)[O-])N
InChI
InChI=1S/C8H11N5O4/c1-2-17-8(14)12-5-3-4(9)6(13(15)16)7(10)11-5/h3H,2H2,1H3,(H5,9,10,11,12,14)
InChIKey
JMWNRIFKOSQRBL-UHFFFAOYSA-N
Compound name
ethyl N-(4,6-diamino-5-nitropyridin-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

241.0811 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.08838 146.3
[M+Na]+ 264.07032 152.8
[M-H]- 240.07382 148.6
[M+NH4]+ 259.11492 160.5
[M+K]+ 280.04426 147.5
[M+H-H2O]+ 224.07836 143.1
[M+HCOO]- 286.07930 172.4
[M+CH3COO]- 300.09495 192.0
[M+Na-2H]- 262.05577 152.5
[M]+ 241.08055 143.1
[M]- 241.08165 143.1
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