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]+ 322.020096 159.2
[M+Na]+ 344.002038 172.4
[M-H]- 320.005544 158.6
[M+NH4]+ 339.046643 172.1
[M+K]+ 359.975978 166.6
[M+H-H2O]+ 304.010080 149.4
[M+HCOO]- 366.011021 171.0
[M+CH3COO]- 380.026671 204.1
[M+Na-2H]- 341.987486 157.3
[M]+ 321.01227142 160.5
[M]- 321.01336858 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

literature stripe

Patent stripe

patents stripe