CID 146678382

3-desmethyl-f8426-benzoic acid

Structural Information

Molecular Formula
C10H5ClF3N3O3
SMILES
C1=C(C(=CC(=C1N2C(=O)N(C=N2)C(F)F)F)Cl)C(=O)O
InChI
InChI=1S/C10H5ClF3N3O3/c11-5-2-6(12)7(1-4(5)8(18)19)17-10(20)16(3-15-17)9(13)14/h1-3,9H,(H,18,19)
InChIKey
MKVAQBQGGNUKOZ-UHFFFAOYSA-N
Compound name
2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

306.99716 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.00444 154.6
[M+Na]+ 329.98638 167.4
[M-H]- 305.98988 153.8
[M+NH4]+ 325.03098 167.8
[M+K]+ 345.96032 161.8
[M+H-H2O]+ 289.99442 144.7
[M+HCOO]- 351.99536 166.8
[M+CH3COO]- 366.01101 199.8
[M+Na-2H]- 327.97183 153.9
[M]+ 306.99661 155.2
[M]- 306.99771 155.2
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.