CID 84767746

1783954-35-7

Structural Information

Molecular Formula
C5H3F2NO2S
SMILES
C1=C(SC(=N1)C(F)F)C(=O)O
InChI
InChI=1S/C5H3F2NO2S/c6-3(7)4-8-1-2(11-4)5(9)10/h1,3H,(H,9,10)
InChIKey
IKIWPZTVHMTSNA-UHFFFAOYSA-N
Compound name
2-(difluoromethyl)-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.98526 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.99254 129.3
[M+Na]+ 201.97448 138.7
[M-H]- 177.97798 128.5
[M+NH4]+ 197.01908 149.6
[M+K]+ 217.94842 136.7
[M+H-H2O]+ 161.98252 122.2
[M+HCOO]- 223.98346 144.3
[M+CH3COO]- 237.99911 174.6
[M+Na-2H]- 199.95993 129.2
[M]+ 178.98471 128.5
[M]- 178.98581 128.5
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.