CID 62054020

1266821-37-7

Structural Information

Molecular Formula
C12H12FN3O3
SMILES
CC1=C(N=NN1CCOC2=CC=C(C=C2)F)C(=O)O
InChI
InChI=1S/C12H12FN3O3/c1-8-11(12(17)18)14-15-16(8)6-7-19-10-4-2-9(13)3-5-10/h2-5H,6-7H2,1H3,(H,17,18)
InChIKey
ZKCVBKGMJBKZHU-UHFFFAOYSA-N
Compound name
1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.08627 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.09355 159.3
[M+Na]+ 288.07549 170.5
[M+NH4]+ 283.12009 164.0
[M+K]+ 304.04943 167.7
[M-H]- 264.07899 158.0
[M+Na-2H]- 286.06094 164.1
[M]+ 265.08572 160.1
[M]- 265.08682 160.1
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.