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]+ 209.06693 140.1
[M+Na]+ 231.04887 145.2
[M-H]- 207.05237 146.6
[M+NH4]+ 226.09347 156.9
[M+K]+ 247.02281 150.8
[M+H-H2O]+ 191.05691 132.6
[M+HCOO]- 253.05785 168.8
[M+CH3COO]- 267.07350 197.6
[M+Na-2H]- 229.03432 146.2
[M]+ 208.05910 136.6
[M]- 208.06020 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.