CID 62054020

1-[2-(4-fluorophenoxy)ethyl]-5-methyl-1h-1,2,3-triazole-4-carboxylic acid

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]+ 266.093546 156.2
[M+Na]+ 288.075488 165.7
[M-H]- 264.078994 157.1
[M+NH4]+ 283.120093 169.9
[M+K]+ 304.049428 162.2
[M+H-H2O]+ 248.083530 146.6
[M+HCOO]- 310.084471 175.3
[M+CH3COO]- 324.100121 193.9
[M+Na-2H]- 286.060936 158.4
[M]+ 265.08572142 158.1
[M]- 265.08681858 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.