CID 135966770

3-(4-aminophenyl)-4,5-dihydro-1h-1,2,4-triazol-5-one

Structural Information

Molecular Formula
C8H8N4O
SMILES
C1=CC(=CC=C1C2=NNC(=O)N2)N
InChI
InChI=1S/C8H8N4O/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,9H2,(H2,10,11,12,13)
InChIKey
PTRGALQIJCOLDX-UHFFFAOYSA-N
Compound name
3-(4-aminophenyl)-1,4-dihydro-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

176.06981 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.07709 135.1
[M+Na]+ 199.05903 144.8
[M-H]- 175.06253 135.8
[M+NH4]+ 194.10363 151.2
[M+K]+ 215.03297 139.7
[M+H-H2O]+ 159.06707 127.1
[M+HCOO]- 221.06801 156.2
[M+CH3COO]- 235.08366 147.5
[M+Na-2H]- 197.04448 140.9
[M]+ 176.06926 130.6
[M]- 176.07036 130.6
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