CID 53418321

1989659-48-4

Structural Information

Molecular Formula
C4HF3N2O3
SMILES
C1(=NN=C(O1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C4HF3N2O3/c5-4(6,7)3-9-8-1(12-3)2(10)11/h(H,10,11)
InChIKey
XPLONTOEZSMACT-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-1,3,4-oxadiazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

181.99393 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.00121 127.0
[M+Na]+ 204.98315 137.4
[M-H]- 180.98665 124.2
[M+NH4]+ 200.02775 144.0
[M+K]+ 220.95709 137.2
[M+H-H2O]+ 164.99119 118.7
[M+HCOO]- 226.99213 144.0
[M+CH3COO]- 241.00778 174.2
[M+Na-2H]- 202.96860 133.0
[M]+ 181.99338 124.7
[M]- 181.99448 124.7
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

patents stripe