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 156.2
[M+Na]+ 288.07549 165.7
[M-H]- 264.07899 157.1
[M+NH4]+ 283.12009 169.9
[M+K]+ 304.04943 162.2
[M+H-H2O]+ 248.08353 146.6
[M+HCOO]- 310.08447 175.3
[M+CH3COO]- 324.10012 193.9
[M+Na-2H]- 286.06094 158.4
[M]+ 265.08572 158.1
[M]- 265.08682 158.1
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.