CID 43652405

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

Structural Information

Molecular Formula
C11H10FN3O2
SMILES
CCC1=NC(=NN1C2=CC=CC=C2F)C(=O)O
InChI
InChI=1S/C11H10FN3O2/c1-2-9-13-10(11(16)17)14-15(9)8-6-4-3-5-7(8)12/h3-6H,2H2,1H3,(H,16,17)
InChIKey
SHPQOEGKCZGHBN-UHFFFAOYSA-N
Compound name
5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

235.0757 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.08298 149.0
[M+Na]+ 258.06492 159.1
[M-H]- 234.06842 150.1
[M+NH4]+ 253.10952 164.0
[M+K]+ 274.03886 155.3
[M+H-H2O]+ 218.07296 139.8
[M+HCOO]- 280.07390 168.3
[M+CH3COO]- 294.08955 188.8
[M+Na-2H]- 256.05037 151.7
[M]+ 235.07515 149.2
[M]- 235.07625 149.2
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

patents stripe