CID 43145918

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

Structural Information

Molecular Formula
C11H9F2N3O3
SMILES
CC1=C(N=NN1C2=CC=C(C=C2)OC(F)F)C(=O)O
InChI
InChI=1S/C11H9F2N3O3/c1-6-9(10(17)18)14-15-16(6)7-2-4-8(5-3-7)19-11(12)13/h2-5,11H,1H3,(H,17,18)
InChIKey
GWJAQUCLJNJITA-UHFFFAOYSA-N
Compound name
1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.0612 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.068476 153.9
[M+Na]+ 292.050418 163.5
[M-H]- 268.053924 153.7
[M+NH4]+ 287.095023 167.2
[M+K]+ 308.024358 160.3
[M+H-H2O]+ 252.058460 143.6
[M+HCOO]- 314.059401 171.2
[M+CH3COO]- 328.075051 194.5
[M+Na-2H]- 290.035866 154.9
[M]+ 269.06065142 153.7
[M]- 269.06174858 153.7
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.