CID 47002662

1-(3-fluorophenyl)-5-(trifluoromethyl)-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C10H5F4N3O2
SMILES
C1=CC(=CC(=C1)F)N2C(=C(N=N2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C10H5F4N3O2/c11-5-2-1-3-6(4-5)17-8(10(12,13)14)7(9(18)19)15-16-17/h1-4H,(H,18,19)
InChIKey
NOQOHHSLFIWMSY-UHFFFAOYSA-N
Compound name
1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

275.0318 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.03908 152.7
[M+Na]+ 298.02102 163.7
[M-H]- 274.02452 150.2
[M+NH4]+ 293.06562 166.0
[M+K]+ 313.99496 159.2
[M+H-H2O]+ 258.02906 141.4
[M+HCOO]- 320.03000 167.4
[M+CH3COO]- 334.04565 193.8
[M+Na-2H]- 296.00647 155.0
[M]+ 275.03125 148.4
[M]- 275.03235 148.4
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