CID 443229

Carfentrazone

Structural Information

Molecular Formula
C13H10Cl2F3N3O3
SMILES
CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)CC(C(=O)O)Cl)Cl)F
InChI
InChI=1S/C13H10Cl2F3N3O3/c1-5-19-21(13(24)20(5)12(17)18)10-3-6(2-8(15)11(22)23)7(14)4-9(10)16/h3-4,8,12H,2H2,1H3,(H,22,23)
InChIKey
YHKBGVDUSSWOAB-UHFFFAOYSA-N
Compound name
2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2
References

19792
Patents

383.00513 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.012406 170.2
[M+Na]+ 405.994348 182.4
[M-H]- 381.997854 168.8
[M+NH4]+ 401.038953 181.0
[M+K]+ 421.968288 175.7
[M+H-H2O]+ 366.002390 160.8
[M+HCOO]- 428.003331 175.5
[M+CH3COO]- 442.018981 214.9
[M+Na-2H]- 403.979796 165.9
[M]+ 383.00458142 172.9
[M]- 383.00567858 172.9
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