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
6
Annotation Hits

1
References

8
Patents

307.03354 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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

No patent data available for this compound.