CID 53366340

1266927-20-1

Structural Information

Molecular Formula
C12H12FN3O2
SMILES
CCC1=C(N=NN1CC2=CC=C(C=C2)F)C(=O)O
InChI
InChI=1S/C12H12FN3O2/c1-2-10-11(12(17)18)14-15-16(10)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,17,18)
InChIKey
DBYGVJYOSBEGGI-UHFFFAOYSA-N
Compound name
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.09135 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.09863 153.6
[M+Na]+ 272.08057 163.2
[M-H]- 248.08407 154.5
[M+NH4]+ 267.12517 168.0
[M+K]+ 288.05451 159.1
[M+H-H2O]+ 232.08861 144.1
[M+HCOO]- 294.08955 172.5
[M+CH3COO]- 308.10520 191.8
[M+Na-2H]- 270.06602 155.7
[M]+ 249.09080 154.1
[M]- 249.09190 154.1
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.