CID 68355346

4-benzyl-3-methyl-4,5-dihydro-1h-1,2,4-triazol-5-one

Structural Information

Molecular Formula
C10H11N3O
SMILES
CC1=NNC(=O)N1CC2=CC=CC=C2
InChI
InChI=1S/C10H11N3O/c1-8-11-12-10(14)13(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,14)
InChIKey
MXIQZWYHVWJYIP-UHFFFAOYSA-N
Compound name
4-benzyl-3-methyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

189.09021 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.097486 139.5
[M+Na]+ 212.079428 149.6
[M-H]- 188.082934 141.6
[M+NH4]+ 207.124033 156.4
[M+K]+ 228.053368 145.3
[M+H-H2O]+ 172.087470 131.2
[M+HCOO]- 234.088411 160.9
[M+CH3COO]- 248.104061 152.5
[M+Na-2H]- 210.064876 145.1
[M]+ 189.08966142 139.1
[M]- 189.09075858 139.1
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