CID 132314123

1-(1,1-difluoro-2-hydroxyethyl)-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C5H5F2N3O3
SMILES
C1=C(N=NN1C(CO)(F)F)C(=O)O
InChI
InChI=1S/C5H5F2N3O3/c6-5(7,2-11)10-1-3(4(12)13)8-9-10/h1,11H,2H2,(H,12,13)
InChIKey
XEZZHTSOIOUHHR-UHFFFAOYSA-N
Compound name
1-(1,1-difluoro-2-hydroxyethyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.02989 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.03717 134.6
[M+Na]+ 216.01911 143.9
[M-H]- 192.02261 129.6
[M+NH4]+ 211.06371 150.3
[M+K]+ 231.99305 142.1
[M+H-H2O]+ 176.02715 126.3
[M+HCOO]- 238.02809 150.3
[M+CH3COO]- 252.04374 175.5
[M+Na-2H]- 214.00456 139.3
[M]+ 193.02934 132.0
[M]- 193.03044 132.0
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.