CID 21536

5421-95-4

Structural Information

Molecular Formula
C9H8N4O2
SMILES
C1=CC=C(C=C1)C2=NOC(=N2)NC(=O)N
InChI
InChI=1S/C9H8N4O2/c10-8(14)12-9-11-7(13-15-9)6-4-2-1-3-5-6/h1-5H,(H3,10,11,12,13,14)
InChIKey
LMIXYJYVSQYMNF-UHFFFAOYSA-N
Compound name
(3-phenyl-1,2,4-oxadiazol-5-yl)urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

204.06473 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.07201 141.3
[M+Na]+ 227.05395 149.2
[M-H]- 203.05745 146.2
[M+NH4]+ 222.09855 156.9
[M+K]+ 243.02789 147.7
[M+H-H2O]+ 187.06199 132.6
[M+HCOO]- 249.06293 165.7
[M+CH3COO]- 263.07858 186.2
[M+Na-2H]- 225.03940 148.2
[M]+ 204.06418 140.4
[M]- 204.06528 140.4
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

patents stripe