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]+ 308.004436 154.6
[M+Na]+ 329.986378 167.4
[M-H]- 305.989884 153.8
[M+NH4]+ 325.030983 167.8
[M+K]+ 345.960318 161.8
[M+H-H2O]+ 289.994420 144.7
[M+HCOO]- 351.995361 166.8
[M+CH3COO]- 366.011011 199.8
[M+Na-2H]- 327.971826 153.9
[M]+ 306.99661142 155.2
[M]- 306.99770858 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.