CID 5277392

Schembl13327556

Structural Information

Molecular Formula
C9H12N6O4S
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)SC(=N)N)[N+](=O)[O-])N
InChI
InChI=1S/C9H12N6O4S/c1-2-19-9(16)14-5-3-4(20-8(11)12)6(15(17)18)7(10)13-5/h3H,2H2,1H3,(H3,11,12)(H3,10,13,14,16)
InChIKey
XDXMRQMKFGVBED-UHFFFAOYSA-N
Compound name
ethyl N-(6-amino-4-carbamimidoylsulfanyl-5-nitropyridin-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

300.0641 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07138 157.5
[M+Na]+ 323.05332 161.8
[M-H]- 299.05682 159.0
[M+NH4]+ 318.09792 168.8
[M+K]+ 339.02726 154.6
[M+H-H2O]+ 283.06136 153.3
[M+HCOO]- 345.06230 177.4
[M+CH3COO]- 359.07795 203.3
[M+Na-2H]- 321.03877 160.9
[M]+ 300.06355 153.7
[M]- 300.06465 153.7
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

No patent data available for this compound.