CID 102644455

5-(difluoromethyl)-2h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C4H3F2N3O2
SMILES
C1(=NNN=C1C(=O)O)C(F)F
InChI
InChI=1S/C4H3F2N3O2/c5-3(6)1-2(4(10)11)8-9-7-1/h3H,(H,10,11)(H,7,8,9)
InChIKey
HNEKRXJHZHAXMD-UHFFFAOYSA-N
Compound name
5-(difluoromethyl)-2H-triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

163.01933 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.02661 126.7
[M+Na]+ 186.00855 135.9
[M-H]- 162.01205 121.6
[M+NH4]+ 181.05315 143.5
[M+K]+ 201.98249 133.9
[M+H-H2O]+ 146.01659 118.1
[M+HCOO]- 208.01753 143.2
[M+CH3COO]- 222.03318 170.9
[M+Na-2H]- 183.99400 129.8
[M]+ 163.01878 122.3
[M]- 163.01988 122.3
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

patents stripe