CID 1756

4-phenyl-3-furoxancarbonitrile

Structural Information

Molecular Formula
C9H5N3O2
SMILES
C1=CC=C(C=C1)C2=NO[N+](=C2C#N)[O-]
InChI
InChI=1S/C9H5N3O2/c10-6-8-9(11-14-12(8)13)7-4-2-1-3-5-7/h1-5H
InChIKey
PMYJGTWUVVVOFO-UHFFFAOYSA-N
Compound name
2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

1357
Patents

187.03818 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.04546 138.7
[M+Na]+ 210.02740 149.8
[M-H]- 186.03090 141.0
[M+NH4]+ 205.07200 153.0
[M+K]+ 226.00134 142.6
[M+H-H2O]+ 170.03544 128.1
[M+HCOO]- 232.03638 157.3
[M+CH3COO]- 246.05203 183.5
[M+Na-2H]- 208.01285 146.6
[M]+ 187.03763 132.5
[M]- 187.03873 132.5
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