CID 131135482

2,2-difluoro-2-(1,3-thiazol-4-yl)acetic acid

Structural Information

Molecular Formula
C5H3F2NO2S
SMILES
C1=C(N=CS1)C(C(=O)O)(F)F
InChI
InChI=1S/C5H3F2NO2S/c6-5(7,4(9)10)3-1-11-2-8-3/h1-2H,(H,9,10)
InChIKey
PKVCEXAQBNSEPP-UHFFFAOYSA-N
Compound name
2,2-difluoro-2-(1,3-thiazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

178.98526 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.99254 130.6
[M+Na]+ 201.97448 139.8
[M-H]- 177.97798 129.6
[M+NH4]+ 197.01908 150.8
[M+K]+ 217.94842 137.8
[M+H-H2O]+ 161.98252 123.8
[M+HCOO]- 223.98346 145.1
[M+CH3COO]- 237.99911 172.9
[M+Na-2H]- 199.95993 133.1
[M]+ 178.98471 129.4
[M]- 178.98581 129.4
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