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]+ 250.09346 149.8
[M+Na]+ 272.07540 155.9
[M-H]- 248.07890 153.5
[M+NH4]+ 267.12000 162.2
[M+K]+ 288.04934 149.1
[M+H-H2O]+ 232.08344 145.5
[M+HCOO]- 294.08438 173.9
[M+CH3COO]- 308.10003 187.0
[M+Na-2H]- 270.06085 158.5
[M]+ 249.08563 146.3
[M]- 249.08673 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.