CID 24846043

89977-77-5

Structural Information

Molecular Formula
C8H8N4O3
SMILES
C1=CC(=O)C(=CC=C1N=O)NNC(=O)N
InChI
InChI=1S/C8H8N4O3/c9-8(14)11-10-6-3-1-5(12-15)2-4-7(6)13/h1-4H,(H,10,13)(H3,9,11,14)
InChIKey
XSTPIWRZICMZSS-UHFFFAOYSA-N
Compound name
[(4-nitroso-7-oxocyclohepta-1,3,5-trien-1-yl)amino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.05965 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.066926 140.1
[M+Na]+ 231.048868 145.2
[M-H]- 207.052374 146.6
[M+NH4]+ 226.093473 156.9
[M+K]+ 247.022808 150.8
[M+H-H2O]+ 191.056910 132.6
[M+HCOO]- 253.057851 168.8
[M+CH3COO]- 267.073501 197.6
[M+Na-2H]- 229.034316 146.2
[M]+ 208.05910142 136.6
[M]- 208.06019858 136.6
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.