CID 13961806

97986-18-0

Structural Information

Molecular Formula

C₁₁H₉ClF₃N₃O₂

SMILES

CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2F)Cl)OC

InChI

InChI=1S/C11H9ClF3N3O2/c1-5-16-18(11(19)17(5)10(14)15)8-4-9(20-2)6(12)3-7(8)13/h3-4,10H,1-2H3

InChIKey

WCGVTAFTSAKOKS-UHFFFAOYSA-N

Compound name

2-(4-chloro-2-fluoro-5-methoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 5
Patents: 307.03354 Da
Monoisotopic Mass: 2.8
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]+	308.04082	158.1
[M+Na]+	330.02276	172.0
[M-H]-	306.02626	158.6
[M+NH4]+	325.06736	172.5
[M+K]+	345.99670	166.4
[M+H-H2O]+	290.03080	147.7
[M+HCOO]-	352.03174	171.9
[M+CH3COO]-	366.04739	204.2
[M+Na-2H]-	328.00821	157.5
[M]+	307.03299	161.0
[M]-	307.03409	161.0

Literature stripe

literature stripe

Patent stripe

patents stripe