CID 58953025

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

Structural Information

Molecular Formula
C4H2F3N3O2
SMILES
C1(=NNN=C1C(F)(F)F)C(=O)O
InChI
InChI=1S/C4H2F3N3O2/c5-4(6,7)2-1(3(11)12)8-10-9-2/h(H,11,12)(H,8,9,10)
InChIKey
KUDUCYMVMGREMJ-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-2H-triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

181.00992 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.01720 129.7
[M+Na]+ 203.99914 139.7
[M-H]- 180.00264 123.6
[M+NH4]+ 199.04374 146.0
[M+K]+ 219.97308 137.2
[M+H-H2O]+ 164.00718 120.8
[M+HCOO]- 226.00812 144.5
[M+CH3COO]- 240.02377 172.5
[M+Na-2H]- 201.98459 134.2
[M]+ 181.00937 124.0
[M]- 181.01047 124.0
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

patents stripe