CID 67468395

Ethyl 1-(2,6-difluorobenzyl)-1h-1,2,3-triazole-4-carboxylate

Structural Information

Molecular Formula
C12H11F2N3O2
SMILES
CCOC(=O)C1=CN(N=N1)CC2=C(C=CC=C2F)F
InChI
InChI=1S/C12H11F2N3O2/c1-2-19-12(18)11-7-17(16-15-11)6-8-9(13)4-3-5-10(8)14/h3-5,7H,2,6H2,1H3
InChIKey
AKTZESRUXGGXDA-UHFFFAOYSA-N
Compound name
ethyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

267.08194 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.08922 155.7
[M+Na]+ 290.07116 165.9
[M-H]- 266.07466 156.6
[M+NH4]+ 285.11576 170.1
[M+K]+ 306.04510 162.2
[M+H-H2O]+ 250.07920 144.9
[M+HCOO]- 312.08014 175.0
[M+CH3COO]- 326.09579 196.3
[M+Na-2H]- 288.05661 157.7
[M]+ 267.08139 156.8
[M]- 267.08249 156.8
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