CID 390155

Nsc687223

Structural Information

Molecular Formula
C11H10N6O
SMILES
C1=CC=C(C=C1)CC2=NNC(=O)N2N3C=NN=C3
InChI
InChI=1S/C11H10N6O/c18-11-15-14-10(6-9-4-2-1-3-5-9)17(11)16-7-12-13-8-16/h1-5,7-8H,6H2,(H,15,18)
InChIKey
YSRMNYWYFXILIV-UHFFFAOYSA-N
Compound name
3-benzyl-4-(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

242.09161 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.09889 150.7
[M+Na]+ 265.08083 162.2
[M-H]- 241.08433 153.0
[M+NH4]+ 260.12543 162.5
[M+K]+ 281.05477 156.7
[M+H-H2O]+ 225.08887 139.7
[M+HCOO]- 287.08981 170.9
[M+CH3COO]- 301.10546 162.4
[M+Na-2H]- 263.06628 155.4
[M]+ 242.09106 151.8
[M]- 242.09216 151.8
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.