CID 4239

Molsidomine

Structural Information

Molecular Formula
C9H15N4O4
SMILES
CCOC(=O)NC1=C[N+](=NO1)N2CCOCC2
InChI
InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3/p+1
InChIKey
XLFWDASMENKTKL-UHFFFAOYSA-O
Compound name
ethyl N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2117
References

12126
Patents

243.10933 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.11661 150.8
[M+Na]+ 266.09855 161.9
[M+NH4]+ 261.14315 156.9
[M+K]+ 282.07249 161.8
[M-H]- 242.10205 155.1
[M+Na-2H]- 264.08400 155.0
[M]+ 243.10878 153.4
[M]- 243.10988 153.4
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