CID 279630

5-(4-aminophenyl)-1,3,4-oxadiazol-2-ol

Structural Information

Molecular Formula
C8H7N3O2
SMILES
C1=CC(=CC=C1C2=NNC(=O)O2)N
InChI
InChI=1S/C8H7N3O2/c9-6-3-1-5(2-4-6)7-10-11-8(12)13-7/h1-4H,9H2,(H,11,12)
InChIKey
XYEUOVMKEQAHOS-UHFFFAOYSA-N
Compound name
5-(4-aminophenyl)-3H-1,3,4-oxadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

177.05383 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.061106 133.4
[M+Na]+ 200.043048 143.5
[M-H]- 176.046554 137.4
[M+NH4]+ 195.087653 150.2
[M+K]+ 216.016988 140.9
[M+H-H2O]+ 160.051090 125.9
[M+HCOO]- 222.052031 156.6
[M+CH3COO]- 236.067681 147.2
[M+Na-2H]- 198.028496 140.3
[M]+ 177.05328142 132.2
[M]- 177.05437858 132.2
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