CID 390736

Nsc688495

Structural Information

Molecular Formula
C10H11N5O3
SMILES
C1=CC=C(C=C1)C2=NO[N+](=C2CNNC(=O)N)[O-]
InChI
InChI=1S/C10H11N5O3/c11-10(16)13-12-6-8-9(14-18-15(8)17)7-4-2-1-3-5-7/h1-5,12H,6H2,(H3,11,13,16)
InChIKey
UQVDHYCOEWILQZ-UHFFFAOYSA-N
Compound name
[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methylamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.08618 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.093456 149.8
[M+Na]+ 272.075398 155.9
[M-H]- 248.078904 153.5
[M+NH4]+ 267.120003 162.2
[M+K]+ 288.049338 149.1
[M+H-H2O]+ 232.083440 145.5
[M+HCOO]- 294.084381 173.9
[M+CH3COO]- 308.100031 187.0
[M+Na-2H]- 270.060846 158.5
[M]+ 249.08563142 146.3
[M]- 249.08672858 146.3
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.