CID 10014469

166196-11-8

Structural Information

Molecular Formula
C10H7F2N3O2
SMILES
C1=CC(=C(C(=C1)F)CN2C=C(N=N2)C(=O)O)F
InChI
InChI=1S/C10H7F2N3O2/c11-7-2-1-3-8(12)6(7)4-15-5-9(10(16)17)13-14-15/h1-3,5H,4H2,(H,16,17)
InChIKey
OPJHWTKDQYKYHL-UHFFFAOYSA-N
Compound name
1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

125
Patents

239.05063 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.057906 146.8
[M+Na]+ 262.039848 157.3
[M-H]- 238.043354 146.6
[M+NH4]+ 257.084453 161.5
[M+K]+ 278.013788 153.2
[M+H-H2O]+ 222.047890 136.7
[M+HCOO]- 284.048831 165.3
[M+CH3COO]- 298.064481 188.5
[M+Na-2H]- 260.025296 149.4
[M]+ 239.05008142 145.4
[M]- 239.05117858 145.4
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