CID 390156

Nsc687224

Structural Information

Molecular Formula
C15H18N6O
SMILES
CCC1=NN=C(N1N2C(=NNC2=O)CC3=CC=CC=C3)CC
InChI
InChI=1S/C15H18N6O/c1-3-12-16-17-13(4-2)20(12)21-14(18-19-15(21)22)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,19,22)
InChIKey
DOXDCWQPURAPOW-UHFFFAOYSA-N
Compound name
3-benzyl-4-(3,5-diethyl-1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.1542 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.16148 169.6
[M+Na]+ 321.14342 181.1
[M-H]- 297.14692 172.1
[M+NH4]+ 316.18802 179.8
[M+K]+ 337.11736 174.5
[M+H-H2O]+ 281.15146 158.5
[M+HCOO]- 343.15240 188.5
[M+CH3COO]- 357.16805 180.3
[M+Na-2H]- 319.12887 170.7
[M]+ 298.15365 172.8
[M]- 298.15475 172.8
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

No patent data available for this compound.