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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	204.113146	143.1
[M+Na]+	226.095088	155.1
[M-H]-	202.098594	147.2
[M+NH4]+	221.139693	160.8
[M+K]+	242.069028	151.5
[M+H-H2O]+	186.103130	135.0
[M+HCOO]-	248.104071	165.7
[M+CH3COO]-	262.119721	187.0
[M+Na-2H]-	224.080536	147.2
[M]+	203.10532142	145.8
[M]-	203.10641858	145.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.