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]+ 308.040816 158.1
[M+Na]+ 330.022758 172.0
[M-H]- 306.026264 158.6
[M+NH4]+ 325.067363 172.5
[M+K]+ 345.996698 166.4
[M+H-H2O]+ 290.030800 147.7
[M+HCOO]- 352.031741 171.9
[M+CH3COO]- 366.047391 204.2
[M+Na-2H]- 328.008206 157.5
[M]+ 307.03299142 161.0
[M]- 307.03408858 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

literature stripe

Patent stripe

patents stripe