CID 3088276

117258-23-8

Structural Information

Molecular Formula
C10H11N3O
SMILES
CC1=CC=C(C=C1)C2=NNC(=O)N2C
InChI
InChI=1S/C10H11N3O/c1-7-3-5-8(6-4-7)9-11-12-10(14)13(9)2/h3-6H,1-2H3,(H,12,14)
InChIKey
MEIWMIJMSLTVRC-UHFFFAOYSA-N
Compound name
4-methyl-3-(4-methylphenyl)-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8
Patents

189.09021 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.097486 139.6
[M+Na]+ 212.079428 150.6
[M-H]- 188.082934 142.1
[M+NH4]+ 207.124033 156.8
[M+K]+ 228.053368 146.3
[M+H-H2O]+ 172.087470 131.6
[M+HCOO]- 234.088411 161.0
[M+CH3COO]- 248.104061 180.2
[M+Na-2H]- 210.064876 144.4
[M]+ 189.08966142 139.6
[M]- 189.09075858 139.6
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