CID 28974711

1039933-75-9

Structural Information

Molecular Formula
C9H5F2N3O2
SMILES
C1=CC(=C(C(=C1)F)N2C=C(N=N2)C(=O)O)F
InChI
InChI=1S/C9H5F2N3O2/c10-5-2-1-3-6(11)8(5)14-4-7(9(15)16)12-13-14/h1-4H,(H,15,16)
InChIKey
GPEZSAZWCQQQSR-UHFFFAOYSA-N
Compound name
1-(2,6-difluorophenyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.03499 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.04227 142.2
[M+Na]+ 248.02421 153.2
[M-H]- 224.02771 142.2
[M+NH4]+ 243.06881 157.5
[M+K]+ 263.99815 149.3
[M+H-H2O]+ 208.03225 132.3
[M+HCOO]- 270.03319 161.0
[M+CH3COO]- 284.04884 185.5
[M+Na-2H]- 246.00966 145.3
[M]+ 225.03444 140.5
[M]- 225.03554 140.5
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.