CID 3088277

Brn 4187308

Structural Information

Molecular Formula
C11H13N3O
SMILES
CC1=CC=C(C=C1)C2=NN(C(=O)N2C)C
InChI
InChI=1S/C11H13N3O/c1-8-4-6-9(7-5-8)10-12-14(3)11(15)13(10)2/h4-7H,1-3H3
InChIKey
WFWCOSSCUIGFMC-UHFFFAOYSA-N
Compound name
2,4-dimethyl-5-(4-methylphenyl)-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

203.10587 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.11315 143.1
[M+Na]+ 226.09509 155.1
[M-H]- 202.09859 147.2
[M+NH4]+ 221.13969 160.8
[M+K]+ 242.06903 151.5
[M+H-H2O]+ 186.10313 135.0
[M+HCOO]- 248.10407 165.7
[M+CH3COO]- 262.11972 187.0
[M+Na-2H]- 224.08054 147.2
[M]+ 203.10532 145.8
[M]- 203.10642 145.8
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

No patent data available for this compound.