CID 135453185

3-(4-aminophenyl)-4,5-dihydro-1,2,4-oxadiazol-5-one hydrochloride

Structural Information

Molecular Formula
C8H7N3O2
SMILES
C1=CC(=CC=C1C2=NOC(=O)N2)N
InChI
InChI=1S/C8H7N3O2/c9-6-3-1-5(2-4-6)7-10-8(12)13-11-7/h1-4H,9H2,(H,10,11,12)
InChIKey
DCTSCCYMGLMYKY-UHFFFAOYSA-N
Compound name
3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

161
Patents

177.05383 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06111 133.4
[M+Na]+ 200.04305 143.5
[M-H]- 176.04655 137.4
[M+NH4]+ 195.08765 150.2
[M+K]+ 216.01699 140.9
[M+H-H2O]+ 160.05109 125.9
[M+HCOO]- 222.05203 156.6
[M+CH3COO]- 236.06768 147.2
[M+Na-2H]- 198.02850 140.3
[M]+ 177.05328 132.2
[M]- 177.05438 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