CID 12097189

Carfentrazone-benzoic acid

Structural Information

Molecular Formula
C11H7ClF3N3O3
SMILES
CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)C(=O)O)Cl)F
InChI
InChI=1S/C11H7ClF3N3O3/c1-4-16-18(11(21)17(4)10(14)15)8-2-5(9(19)20)6(12)3-7(8)13/h2-3,10H,1H3,(H,19,20)
InChIKey
LCCVXGGZRNCCCM-UHFFFAOYSA-N
Compound name
2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

18
Patents

321.01282 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.02010 159.2
[M+Na]+ 344.00204 172.4
[M-H]- 320.00554 158.6
[M+NH4]+ 339.04664 172.1
[M+K]+ 359.97598 166.6
[M+H-H2O]+ 304.01008 149.4
[M+HCOO]- 366.01102 171.0
[M+CH3COO]- 380.02667 204.1
[M+Na-2H]- 341.98749 157.3
[M]+ 321.01227 160.5
[M]- 321.01337 160.5
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.