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

19604
Patents

383.00513 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.01241 170.2
[M+Na]+ 405.99435 182.4
[M-H]- 381.99785 168.8
[M+NH4]+ 401.03895 181.0
[M+K]+ 421.96829 175.7
[M+H-H2O]+ 366.00239 160.8
[M+HCOO]- 428.00333 175.5
[M+CH3COO]- 442.01898 214.9
[M+Na-2H]- 403.97980 165.9
[M]+ 383.00458 172.9
[M]- 383.00568 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.