CID 72213250

2219375-92-3

Structural Information

Molecular Formula
C4HF3N2O2S
SMILES
C1(=NN=C(S1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C4HF3N2O2S/c5-4(6,7)3-9-8-1(12-3)2(10)11/h(H,10,11)
InChIKey
SFBQYVLKYKXYCL-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.97108 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.97836 131.4
[M+Na]+ 220.96030 142.1
[M-H]- 196.96380 128.3
[M+NH4]+ 216.00490 149.8
[M+K]+ 236.93424 139.7
[M+H-H2O]+ 180.96834 123.4
[M+HCOO]- 242.96928 144.0
[M+CH3COO]- 256.98493 176.0
[M+Na-2H]- 218.94575 133.2
[M]+ 197.97053 129.6
[M]- 197.97163 129.6
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.