CID 43652407

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

Structural Information

Molecular Formula
C12H12FN3O2
SMILES
CC(C)C1=NC(=NN1C2=CC=CC=C2F)C(=O)O
InChI
InChI=1S/C12H12FN3O2/c1-7(2)11-14-10(12(17)18)15-16(11)9-6-4-3-5-8(9)13/h3-7H,1-2H3,(H,17,18)
InChIKey
SXTVMFVDIXCXFW-UHFFFAOYSA-N
Compound name
1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.09135 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.09863 153.4
[M+Na]+ 272.08057 162.8
[M-H]- 248.08407 154.5
[M+NH4]+ 267.12517 167.8
[M+K]+ 288.05451 159.2
[M+H-H2O]+ 232.08861 144.1
[M+HCOO]- 294.08955 171.3
[M+CH3COO]- 308.10520 192.7
[M+Na-2H]- 270.06602 154.4
[M]+ 249.09080 153.3
[M]- 249.09190 153.3
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.