CID 22716778

217448-86-7

Structural Information

Molecular Formula
C11H9F2N3O2
SMILES
COC(=O)C1=CN(N=N1)CC2=C(C=CC=C2F)F
InChI
InChI=1S/C11H9F2N3O2/c1-18-11(17)10-6-16(15-14-10)5-7-8(12)3-2-4-9(7)13/h2-4,6H,5H2,1H3
InChIKey
XVEURJOWGBWEPY-UHFFFAOYSA-N
Compound name
methyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

52
Patents

253.06628 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.07356 151.1
[M+Na]+ 276.05550 161.7
[M-H]- 252.05900 152.1
[M+NH4]+ 271.10010 166.1
[M+K]+ 292.02944 158.2
[M+H-H2O]+ 236.06354 140.5
[M+HCOO]- 298.06448 170.7
[M+CH3COO]- 312.08013 193.3
[M+Na-2H]- 274.04095 153.6
[M]+ 253.06573 151.9
[M]- 253.06683 151.9
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.