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]+ 270.06848 153.9
[M+Na]+ 292.05042 163.5
[M-H]- 268.05392 153.7
[M+NH4]+ 287.09502 167.2
[M+K]+ 308.02436 160.3
[M+H-H2O]+ 252.05846 143.6
[M+HCOO]- 314.05940 171.2
[M+CH3COO]- 328.07505 194.5
[M+Na-2H]- 290.03587 154.9
[M]+ 269.06065 153.7
[M]- 269.06175 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.